benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride

C31H46Cl2N4O8 — CID 160880522

IUPACbenzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCOC(CNC(=O)OCc2ccccc2)C1.Cl.Cl.O=C(NCC1CNCCO1)OCc1ccccc1
InChIInChI=1S/C18H26N2O5.C13H18N2O3.2ClH/c1-18(2,3)25-17(22)20-9-10-23-15(12-20)11-19-16(21)24-13-14-7-5-4-6-8-14;16-13(15-9-12-8-14-6-7-17-12)18-10-11-4-2-1-3-5-11;;/h4-8,15H,9-13H2,1-3H3,(H,19,21);1-5,12,14H,6-10H2,(H,15,16);2*1H
InChIKeyFUHIHXXCAIFPNQ-UHFFFAOYSA-N
MW673.64 g/mol
LogP4.29
Rot. Bonds8

About benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride

benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride (PubChem CID 160880522) has the molecular formula C31H46Cl2N4O8 and a molecular weight of 673.64 g/mol. Its IUPAC name is benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Namebenzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride
PubChem CID160880522
Molecular FormulaC31H46Cl2N4O8
Molecular Weight673.64 g/mol
Exact Mass672.27
IUPAC Namebenzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCOC(CNC(=O)OCc2ccccc2)C1.Cl.Cl.O=C(NCC1CNCCO1)OCc1ccccc1
InChIInChI=1S/C18H26N2O5.C13H18N2O3.2ClH/c1-18(2,3)25-17(22)20-9-10-23-15(12-20)11-19-16(21)24-13-14-7-5-4-6-8-14;16-13(15-9-12-8-14-6-7-17-12)18-10-11-4-2-1-3-5-11;;/h4-8,15H,9-13H2,1-3H3,(H,19,21);1-5,12,14H,6-10H2,(H,15,16);2*1H
InChIKeyFUHIHXXCAIFPNQ-UHFFFAOYSA-N
XLogP4.29
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.64
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
tert-butyl N-[(4-benzylmorpholin-2-yl)methyl]carbamate;tert-butyl N-(morpholin-2-ylmethyl)carbamate
CID 159216706
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (2R,3aR,6aR)-2-(phenylmethoxycarbonylaminomethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-5-carboxylate
CID 97111035
benzyl 2-[(2,2-dimethylpropylamino)methyl]morpholine-4-carboxylate
CID 107254724
tert-butyl N-[[(2S)-morpholin-2-yl]methyl]carbamate
CID 42556133
tert-butyl 3-(morpholin-2-ylmethylcarbamoyl)azetidine-1-carboxylate
CID 142435710
benzyl N-[[4-(piperidin-4-ylmethyl)morpholin-2-yl]methyl]carbamate
CID 59510483
benzyl 2-[[(3-methoxy-3-methylbutyl)amino]methyl]morpholine-4-carboxylate
CID 107254946
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl 2-[[[3-(benzylcarbamoyl)-6-chloropyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164598959

Frequently Asked Questions

What is the IUPAC name of benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride?
The IUPAC name of benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride (CID 160880522) is benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride.
What is the SMILES notation for benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride?
The canonical SMILES for benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride is CC(C)(C)OC(=O)N1CCOC(CNC(=O)OCc2ccccc2)C1.Cl.Cl.O=C(NCC1CNCCO1)OCc1ccccc1.
What is the InChIKey of benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride?
The InChIKey is FUHIHXXCAIFPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5.C13H18N2O3.2ClH/c1-18(2,3)25-17(22)20-9-10-23-15(12-20)11-19-16(21)24-13-14-7-5-4-6-8-14;16-13(15-9-12-8-14-6-7-17-12)18-10-11-4-2-1-3-5-11;;/h4-8,15H,9-13H2,1-3H3,(H,19,21);1-5,12,14H,6-10H2,(H,15,16);2*1H.
What are the key properties of benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride?
benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride has a molecular weight of 673.64 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(morpholin-2-ylmethyl)carbamate;tert-butyl 2-(phenylmethoxycarbonylaminomethyl)morpholine-4-carboxylate;dihydrochloride is sourced from PubChem (CID 160880522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).