benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate

C28H29Cl2N2O6P — CID 10438404

IUPACbenzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl2N2O6P/c1-20(31-28(34)36-19-21-7-3-2-4-8-21)27(33)32-18-6-5-9-26(32)39(35,37-24-14-10-22(29)11-15-24)38-25-16-12-23(30)13-17-25/h2-4,7-8,10-17,20,26H,5-6,9,18-19H2,1H3,(H,31,34)/t20-,26?/m0/s1
InChIKeyDWKPTEANHNSQTQ-DQUNLGLBSA-N
MW591.43 g/mol
LogP7.30
Rot. Bonds9

About benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 10438404) has the molecular formula C28H29Cl2N2O6P and a molecular weight of 591.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID10438404
Molecular FormulaC28H29Cl2N2O6P
Molecular Weight591.43 g/mol
Exact Mass590.11
IUPAC Namebenzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C28H29Cl2N2O6P/c1-20(31-28(34)36-19-21-7-3-2-4-8-21)27(33)32-18-6-5-9-26(32)39(35,37-24-14-10-22(29)11-15-24)38-25-16-12-23(30)13-17-25/h2-4,7-8,10-17,20,26H,5-6,9,18-19H2,1H3,(H,31,34)/t20-,26?/m0/s1
InChIKeyDWKPTEANHNSQTQ-DQUNLGLBSA-N
XLogP7.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.43
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 142064763
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)propan-1-one
CID 19431376
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
CID 85115600
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
CID 10052311
benzyl 2-dimethoxyphosphorylpiperidine-1-carboxylate
CID 10734957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 10438404) is benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCCC1P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is DWKPTEANHNSQTQ-DQUNLGLBSA-N. The full InChI is InChI=1S/C28H29Cl2N2O6P/c1-20(31-28(34)36-19-21-7-3-2-4-8-21)27(33)32-18-6-5-9-26(32)39(35,37-24-14-10-22(29)11-15-24)38-25-16-12-23(30)13-17-25/h2-4,7-8,10-17,20,26H,5-6,9,18-19H2,1H3,(H,31,34)/t20-,26?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 591.43 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-bis(4-chlorophenoxy)phosphorylpiperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10438404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).