[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid

C26H31ClN2O5 — CID 68867022

IUPAC[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C26H31ClN2O5/c27-21-15-19(9-10-22(21)34-17-18-7-3-1-4-8-18)23(26(33)12-5-2-6-13-26)24(30)29-14-11-20(16-29)28-25(31)32/h1,3-4,7-10,15,20,23,28,33H,2,5-6,11-14,16-17H2,(H,31,32)/t20?,23-/m1/s1
InChIKeyUPUVPEMZHOPFQG-GWQXNCQPSA-N
MW487.00 g/mol
LogP4.57
Rot. Bonds7

About [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid

[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 68867022) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID68867022
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C26H31ClN2O5/c27-21-15-19(9-10-22(21)34-17-18-7-3-1-4-8-18)23(26(33)12-5-2-6-13-26)24(30)29-14-11-20(16-29)28-25(31)32/h1,3-4,7-10,15,20,23,28,33H,2,5-6,11-14,16-17H2,(H,31,32)/t20?,23-/m1/s1
InChIKeyUPUVPEMZHOPFQG-GWQXNCQPSA-N
XLogP4.57
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174506002
[1-[2-(3-chloro-4-hydroxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 68867047
tert-butyl N-[1-[2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-2-yl]carbamate
CID 90714697
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
CID 68865519
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
1-[2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11202867
1-[2-(3-aminopyrrolidin-1-yl)-1-(3-chloro-4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72748836
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
tert-butyl-[(3S)-1-[2-(1-hydroxycyclohexyl)-2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68855544
butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 154120762
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid (CID 68867022) is [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(C(=O)[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C2(O)CCCCC2)C1.
What is the InChIKey of [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is UPUVPEMZHOPFQG-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-21-15-19(9-10-22(21)34-17-18-7-3-1-4-8-18)23(26(33)12-5-2-6-13-26)24(30)29-14-11-20(16-29)28-25(31)32/h1,3-4,7-10,15,20,23,28,33H,2,5-6,11-14,16-17H2,(H,31,32)/t20?,23-/m1/s1.
What are the key properties of [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid?
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 487.00 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68867022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).