benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate

C16H15ClN2O3 — CID 59135228

IUPACbenzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C16H15ClN2O3/c1-11(15(20)14-9-13(17)7-8-18-14)19-16(21)22-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHKEPGJZYBNCDPG-NSHDSACASA-N
MW318.76 g/mol
LogP3.23
Rot. Bonds5

About benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate (PubChem CID 59135228) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
PubChem CID59135228
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namebenzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(Cl)ccn1
InChIInChI=1S/C16H15ClN2O3/c1-11(15(20)14-9-13(17)7-8-18-14)19-16(21)22-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHKEPGJZYBNCDPG-NSHDSACASA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 168831639
benzyl N-[1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 73023394
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[(2S)-1-(3-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 101373667
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate (CID 59135228) is benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(Cl)ccn1.
What is the InChIKey of benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HKEPGJZYBNCDPG-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-11(15(20)14-9-13(17)7-8-18-14)19-16(21)22-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 318.76 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59135228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).