[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate

C18H19ClNO5P — CID 88548190

IUPAC[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate
SMILESO=C(OP(=O)(Cl)Oc1ccccc1)[C@@H]1CCCN1OCc1ccccc1
InChIInChI=1S/C18H19ClNO5P/c19-26(22,24-16-10-5-2-6-11-16)25-18(21)17-12-7-13-20(17)23-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,26?/m0/s1
InChIKeyKCHVYJJFCXPWGJ-WFFHQLTOSA-N
MW395.78 g/mol
LogP4.55
Rot. Bonds7

About [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate

[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 88548190) has the molecular formula C18H19ClNO5P and a molecular weight of 395.78 g/mol. Its IUPAC name is [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID88548190
Molecular FormulaC18H19ClNO5P
Molecular Weight395.78 g/mol
Exact Mass395.07
IUPAC Name[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate
SMILESO=C(OP(=O)(Cl)Oc1ccccc1)[C@@H]1CCCN1OCc1ccccc1
InChIInChI=1S/C18H19ClNO5P/c19-26(22,24-16-10-5-2-6-11-16)25-18(21)17-12-7-13-20(17)23-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,26?/m0/s1
InChIKeyKCHVYJJFCXPWGJ-WFFHQLTOSA-N
XLogP4.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate
CID 76584698
1-[(4-ethynylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 142763519
1-(1-methylpyrrolidin-2-yl)-2-phenylethanone
CID 129033929
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
(2R)-1-(2-phenylacetyl)oxypyrrolidine-2-carboxylic acid
CID 682262
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821
ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 58039221
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
1-phenylmethoxy-2-propan-2-yloxypyrrolidine
CID 174567067

Frequently Asked Questions

What is the IUPAC name of [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate (CID 88548190) is [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate is O=C(OP(=O)(Cl)Oc1ccccc1)[C@@H]1CCCN1OCc1ccccc1.
What is the InChIKey of [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is KCHVYJJFCXPWGJ-WFFHQLTOSA-N. The full InChI is InChI=1S/C18H19ClNO5P/c19-26(22,24-16-10-5-2-6-11-16)25-18(21)17-12-7-13-20(17)23-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,26?/m0/s1.
What are the key properties of [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate?
[chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 395.78 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenoxy)phosphoryl] (2S)-1-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 88548190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).