tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen

C19H32N2O5 — CID 143750390

IUPACtert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)O2.[H][H]
InChIInChI=1S/C19H30N2O5.H2/c1-5-6-7-8-9-10-14(20-18(24)26-19(2,3)4)16(22)21-12-13-11-15(21)17(23)25-13;/h5,13-15H,1,6-12H2,2-4H3,(H,20,24);1H/t13-,14-,15-;/m0./s1
InChIKeyDEXNNGSTUXKDMN-WDTSGDEMSA-N
MW368.47 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen

tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen (PubChem CID 143750390) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen
PubChem CID143750390
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)O2.[H][H]
InChIInChI=1S/C19H30N2O5.H2/c1-5-6-7-8-9-10-14(20-18(24)26-19(2,3)4)16(22)21-12-13-11-15(21)17(23)25-13;/h5,13-15H,1,6-12H2,2-4H3,(H,20,24);1H/t13-,14-,15-;/m0./s1
InChIKeyDEXNNGSTUXKDMN-WDTSGDEMSA-N
XLogP2.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
cyclopentyl N-[(2S)-1-oxo-1-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)non-8-en-2-yl]carbamate;(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoic acid;2-oxa-5-azoniabicyclo[2.2.1]heptan-3-one;2,4,6-trimethylphenolate
CID 161399774
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(2-trimethylsilylethoxycarbonylamino)non-8-enoyl]pyrrolidine-2-carboxylate
CID 77439054
5-(2-methylpentadecanoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 23561648
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
methyl 2-ethenyl-1-[2-[4-methoxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158882993
methyl (2S,4R)-4-methoxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 59386564
(2S,4R)-4-(7-methoxy-3-propan-2-ylquinoxalin-2-yl)oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carboxylic acid
CID 146443177
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen (CID 143750390) is tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1C(=O)O2.[H][H].
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen?
The InChIKey is DEXNNGSTUXKDMN-WDTSGDEMSA-N. The full InChI is InChI=1S/C19H30N2O5.H2/c1-5-6-7-8-9-10-14(20-18(24)26-19(2,3)4)16(22)21-12-13-11-15(21)17(23)25-13;/h5,13-15H,1,6-12H2,2-4H3,(H,20,24);1H/t13-,14-,15-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen?
tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen has a molecular weight of 368.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]non-8-en-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 143750390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).