4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride

C31H59N5O9 — CID 158811835

IUPAC4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride
SMILESCC(C)(C)OC(=O)N1CCNC(CCO)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.O=C1OCCC2CCCCN12.[H][2H]
InChIInChI=1S/C12H22N2O4.C11H22N2O3.C8H13NO2.H2/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14;10-8-9-5-2-1-3-7(9)4-6-11-8;/h9,13H,5-8H2,1-4H3;9,12,14H,4-8H2,1-3H3;7H,1-6H2;1H/i;;;1+1
InChIKeyIUUDZKNBMXWDAV-SGNQUONSSA-N
MW646.85 g/mol
LogP2.96
Rot. Bonds4

About 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride

4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride (PubChem CID 158811835) has the molecular formula C31H59N5O9 and a molecular weight of 646.85 g/mol. Its IUPAC name is 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride.

Molecular Properties

Compound Name4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride
PubChem CID158811835
Molecular FormulaC31H59N5O9
Molecular Weight646.85 g/mol
Exact Mass646.44
IUPAC Name4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride
SMILESCC(C)(C)OC(=O)N1CCNC(CCO)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.O=C1OCCC2CCCCN12.[H][2H]
InChIInChI=1S/C12H22N2O4.C11H22N2O3.C8H13NO2.H2/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14;10-8-9-5-2-1-3-7(9)4-6-11-8;/h9,13H,5-8H2,1-4H3;9,12,14H,4-8H2,1-3H3;7H,1-6H2;1H/i;;;1+1
InChIKeyIUUDZKNBMXWDAV-SGNQUONSSA-N
XLogP2.96
TPSA159.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.85
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
CID 82667418
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl 3-butyl-1,4-diazepane-1-carboxylate
CID 151095536
tert-butyl 3-(cyclobutylcarbamoyl)piperazine-1-carboxylate
CID 146026822
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 58284918
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790

Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride?
The IUPAC name of 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride (CID 158811835) is 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride.
What is the SMILES notation for 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride?
The canonical SMILES for 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride is CC(C)(C)OC(=O)N1CCNC(CCO)C1.COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1.O=C1OCCC2CCCCN12.[H][2H].
What is the InChIKey of 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride?
The InChIKey is IUUDZKNBMXWDAV-SGNQUONSSA-N. The full InChI is InChI=1S/C12H22N2O4.C11H22N2O3.C8H13NO2.H2/c1-12(2,3)18-11(16)14-6-5-13-9(8-14)7-10(15)17-4;1-11(2,3)16-10(15)13-6-5-12-9(8-13)4-7-14;10-8-9-5-2-1-3-7(9)4-6-11-8;/h9,13H,5-8H2,1-4H3;9,12,14H,4-8H2,1-3H3;7H,1-6H2;1H/i;;;1+1.
What are the key properties of 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride?
4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride has a molecular weight of 646.85 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one;tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate;tert-butyl 3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;deuterium monohydride is sourced from PubChem (CID 158811835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).