benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate

C20H22ClN3O3 — CID 168831639

IUPACbenzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCCC1)C(=O)c1cc(Cl)ccn1)OCc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-16-8-9-22-17(12-16)19(25)18(13-24-10-4-5-11-24)23-20(26)27-14-15-6-2-1-3-7-15/h1-3,6-9,12,18H,4-5,10-11,13-14H2,(H,23,26)/t18-/m1/s1
InChIKeyPQIIWKQJWGOGDN-GOSISDBHSA-N
MW387.87 g/mol
LogP3.31
Rot. Bonds7

About benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate

benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate (PubChem CID 168831639) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
PubChem CID168831639
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namebenzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
SMILESO=C(N[C@H](CN1CCCC1)C(=O)c1cc(Cl)ccn1)OCc1ccccc1
InChIInChI=1S/C20H22ClN3O3/c21-16-8-9-22-17(12-16)19(25)18(13-24-10-4-5-11-24)23-20(26)27-14-15-6-2-1-3-7-15/h1-3,6-9,12,18H,4-5,10-11,13-14H2,(H,23,26)/t18-/m1/s1
InChIKeyPQIIWKQJWGOGDN-GOSISDBHSA-N
XLogP3.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-(4-chloro-2-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 59135228
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
CID 91024830
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-(piperidin-1-ylmethyl)carbamate
CID 22375295
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate (CID 168831639) is benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate is O=C(N[C@H](CN1CCCC1)C(=O)c1cc(Cl)ccn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
The InChIKey is PQIIWKQJWGOGDN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c21-16-8-9-22-17(12-16)19(25)18(13-24-10-4-5-11-24)23-20(26)27-14-15-6-2-1-3-7-15/h1-3,6-9,12,18H,4-5,10-11,13-14H2,(H,23,26)/t18-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate has a molecular weight of 387.87 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-chloro-2-pyridinyl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 168831639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).