benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H17NO5 — CID 12848997

IUPACbenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)C[C@H]12
InChIInChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3/t9-,11-,13-,14?/m1/s1
InChIKeyCBWLETHWVMZCGR-UQYHGDRISA-N
MW303.31 g/mol
LogP0.28
Rot. Bonds4

About benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12848997) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12848997
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namebenzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)C[C@H]12
InChIInChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3/t9-,11-,13-,14?/m1/s1
InChIKeyCBWLETHWVMZCGR-UQYHGDRISA-N
XLogP0.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-Nitrophenyl)methyl (5R,6S)-6-((1R)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 11198839
(2S,3S,5R,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
CID 90180932
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-7-phenylmethoxycarbonyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
CID 162418688
2-O-benzyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2,3,4-tricarboxylate
CID 10498790
(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836586
(2S,3S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836587
(4-Nitrophenyl)methyl (2S-(2alpha,5beta,6beta(S*)))-6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 44152389
1-O-benzyl 2-O-methyl (2S,3aR,6S,7aR)-6-hydroxy-2,3,3a,6,7,7a-hexahydroindole-1,2-dicarboxylate
CID 5461161
benzhydryl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 9821919
1-Azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-, (4-nitrophenyl)methyl ester, (4R,5R,6S)-
CID 9885302
p-nitrobenzyl (3R,5R,6S)-6[(R)-1-hydroxyethyl]-2-oxocarbapenam-3-carboxylate
CID 10154755
benzhydryl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 11090544

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12848997) is benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)C[C@H]12.
What is the InChIKey of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CBWLETHWVMZCGR-UQYHGDRISA-N. The full InChI is InChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3/t9-,11-,13-,14?/m1/s1.
What are the key properties of benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12848997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).