2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate

C10H16N2O4S — CID 70425247

IUPAC2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCOC(N)=O)S[C@H]12
InChIInChI=1S/C10H16N2O4S/c1-5(13)7-8(14)12-4-6(17-9(7)12)2-3-16-10(11)15/h5-7,9,13H,2-4H2,1H3,(H2,11,15)/t5-,6?,7+,9-/m1/s1
InChIKeyZIKVCFLKUCLIQL-AOXOCZDOSA-N
MW260.31 g/mol
LogP-0.25
Rot. Bonds4

About 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate

2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate (PubChem CID 70425247) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate
PubChem CID70425247
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate
SMILESC[C@@H](O)[C@H]1C(=O)N2CC(CCOC(N)=O)S[C@H]12
InChIInChI=1S/C10H16N2O4S/c1-5(13)7-8(14)12-4-6(17-9(7)12)2-3-16-10(11)15/h5-7,9,13H,2-4H2,1H3,(H2,11,15)/t5-,6?,7+,9-/m1/s1
InChIKeyZIKVCFLKUCLIQL-AOXOCZDOSA-N
XLogP-0.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70433055
sodium (5R,6S)-3-(2-carbamoyloxyethyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70358351
(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1S)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154731762
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-3-(1-aminopentyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70486873
acetyloxymethyl 3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 45357490
(5S,6S)-6-[(1R)-1-hydroxyethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 131086062
(5R,6S)-3-[[4-(aminomethyl)phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 67864592
3-(1-carbamoyloxypropan-2-ylsulfonylmethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20506606
2-(1-methylpiperidin-4-yl)ethyl carbamate
CID 141210995
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
(5R,6S)-3-[4-(4-aminophenoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 70362112

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate?
The IUPAC name of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate (CID 70425247) is 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate.
What is the SMILES notation for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate?
The canonical SMILES for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate is C[C@@H](O)[C@H]1C(=O)N2CC(CCOC(N)=O)S[C@H]12.
What is the InChIKey of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate?
The InChIKey is ZIKVCFLKUCLIQL-AOXOCZDOSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-5(13)7-8(14)12-4-6(17-9(7)12)2-3-16-10(11)15/h5-7,9,13H,2-4H2,1H3,(H2,11,15)/t5-,6?,7+,9-/m1/s1.
What are the key properties of 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate?
2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate has a molecular weight of 260.31 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]ethyl carbamate is sourced from PubChem (CID 70425247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).