[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid

C23H28N2O4 — CID 68865519

IUPAC[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1
InChIInChI=1S/C23H28N2O4/c26-21(25-14-11-17(15-25)24-22(27)28)20(23(29)12-4-1-5-13-23)19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-10,17,20,24,29H,1,4-5,11-15H2,(H,27,28)/t17-,20?/m1/s1
InChIKeyXCVBTNAXLDTRPG-DIAVIDTQSA-N
MW396.49 g/mol
LogP3.49
Rot. Bonds4

About [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid

[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 68865519) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
PubChem CID68865519
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1
InChIInChI=1S/C23H28N2O4/c26-21(25-14-11-17(15-25)24-22(27)28)20(23(29)12-4-1-5-13-23)19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-10,17,20,24,29H,1,4-5,11-15H2,(H,27,28)/t17-,20?/m1/s1
InChIKeyXCVBTNAXLDTRPG-DIAVIDTQSA-N
XLogP3.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91462576
butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid
CID 174524452
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68867022
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
(2R)-2-(1-hydroxy-4-methylcyclohexyl)-2-naphthalen-1-ylacetic acid
CID 129386565
1-[hydroxy(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 103451980
4-[2-(2-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174524081
2-(1-hydroxycyclohexyl)-2-[2-(2-phenylethyl)phenyl]-1-piperazin-1-ylethanone
CID 174510591
1-[(R)-amino(naphthalen-1-yl)methyl]cycloheptan-1-ol
CID 66807782
1-N,1-N'-bis[(S)-(1-hydroxycyclohexyl)-naphthalen-1-ylmethyl]cyclopentane-1,1-dicarboxamide
CID 66807911

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid (CID 68865519) is [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1.
What is the InChIKey of [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is XCVBTNAXLDTRPG-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-21(25-14-11-17(15-25)24-22(27)28)20(23(29)12-4-1-5-13-23)19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-10,17,20,24,29H,1,4-5,11-15H2,(H,27,28)/t17-,20?/m1/s1.
What are the key properties of [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid?
[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 396.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68865519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).