[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid

C18H22N2O3 — CID 118915640

IUPAC[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C(=O)N[C@H]1Cc1ccccc1[C@@H]1CC2CC[C@@H]1C2
InChIInChI=1S/C18H22N2O3/c21-17-16(20-18(22)23)15(19-17)9-11-3-1-2-4-13(11)14-8-10-5-6-12(14)7-10/h1-4,10,12,14-16,20H,5-9H2,(H,19,21)(H,22,23)/t10?,12-,14-,15+,16+/m1/s1
InChIKeyGNYAKLVBXKAZQJ-UKBNQYSZSA-N
MW314.38 g/mol
LogP2.27
Rot. Bonds4

About [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid

[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118915640) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID118915640
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C(=O)N[C@H]1Cc1ccccc1[C@@H]1CC2CC[C@@H]1C2
InChIInChI=1S/C18H22N2O3/c21-17-16(20-18(22)23)15(19-17)9-11-3-1-2-4-13(11)14-8-10-5-6-12(14)7-10/h1-4,10,12,14-16,20H,5-9H2,(H,19,21)(H,22,23)/t10?,12-,14-,15+,16+/m1/s1
InChIKeyGNYAKLVBXKAZQJ-UKBNQYSZSA-N
XLogP2.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-bis(2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 118566261
(1R,2R,4S)-2-(2-methylphenyl)bicyclo[2.2.1]heptane
CID 10397553
3-(2-bicyclo[2.2.1]heptanyl)-1H-pyridin-2-one
CID 19748684
(1S,2S,4R)-2-(2-phenylphenyl)bicyclo[2.2.1]heptane
CID 16687687
2-(2-bicyclo[2.2.1]heptanyl)-N-methylaniline
CID 86079692
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylurea
CID 11892921
N-[(2R,3R)-2-(2-bicyclo[2.2.1]heptanylsulfonyl)-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 70465563
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diol
CID 92980858
(1S,4R)-2-phenylbicyclo[2.2.1]heptane
CID 10965003
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
1-[2-(2-bicyclo[2.2.1]heptanyl)naphthalen-1-yl]ethanone
CID 122390793

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118915640) is [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid is O=C(O)N[C@@H]1C(=O)N[C@H]1Cc1ccccc1[C@@H]1CC2CC[C@@H]1C2.
What is the InChIKey of [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is GNYAKLVBXKAZQJ-UKBNQYSZSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17-16(20-18(22)23)15(19-17)9-11-3-1-2-4-13(11)14-8-10-5-6-12(14)7-10/h1-4,10,12,14-16,20H,5-9H2,(H,19,21)(H,22,23)/t10?,12-,14-,15+,16+/m1/s1.
What are the key properties of [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 314.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[[2-[(1R,2R)-2-bicyclo[2.2.1]heptanyl]phenyl]methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118915640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).