[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate

C27H36N2O4 — CID 91462576

IUPAC[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1
InChIInChI=1S/C27H36N2O4/c1-26(2,3)28-25(31)33-20-14-17-29(18-20)24(30)23(27(32)15-7-4-8-16-27)22-13-9-11-19-10-5-6-12-21(19)22/h5-6,9-13,20,23,32H,4,7-8,14-18H2,1-3H3,(H,28,31)/t20-,23?/m0/s1
InChIKeyQLJHBSUBTRHKIQ-AJZOCDQUSA-N
MW452.60 g/mol
LogP4.74
Rot. Bonds4

About [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate

[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 91462576) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
PubChem CID91462576
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1
InChIInChI=1S/C27H36N2O4/c1-26(2,3)28-25(31)33-20-14-17-29(18-20)24(30)23(27(32)15-7-4-8-16-27)22-13-9-11-19-10-5-6-12-21(19)22/h5-6,9-13,20,23,32H,4,7-8,14-18H2,1-3H3,(H,28,31)/t20-,23?/m0/s1
InChIKeyQLJHBSUBTRHKIQ-AJZOCDQUSA-N
XLogP4.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
CID 68865519
[1-[2-(1-hydroxycyclohexyl)-2-(4-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90709217
[1-[2-(1-hydroxycyclohexyl)-2-(3-phenoxyphenyl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91114862
[1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 91309542
butyl-[1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]piperidin-4-yl]carbamic acid
CID 174524452
[(3R)-1-benzylpyrrolidin-3-yl] N-tert-butylcarbamate
CID 175027236
[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 90709878
[1-[2-(3-chlorophenyl)-2-(2-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)acetyl]piperidin-4-yl] N-tert-butylcarbamate
CID 90992380
(3R)-3-[[(3S)-3-methoxypyrrolidine-1-carbonyl]amino]-3-naphthalen-1-ylpropanoic acid
CID 167980238
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-naphthalen-1-ylethyl]cyclohexan-1-ol
CID 72758154
(2R)-2-(1-hydroxy-4-methylcyclohexyl)-2-naphthalen-1-ylacetic acid
CID 129386565

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate (CID 91462576) is [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H]1CCN(C(=O)C(c2cccc3ccccc23)C2(O)CCCCC2)C1.
What is the InChIKey of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
The InChIKey is QLJHBSUBTRHKIQ-AJZOCDQUSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-26(2,3)28-25(31)33-20-14-17-29(18-20)24(30)23(27(32)15-7-4-8-16-27)22-13-9-11-19-10-5-6-12-21(19)22/h5-6,9-13,20,23,32H,4,7-8,14-18H2,1-3H3,(H,28,31)/t20-,23?/m0/s1.
What are the key properties of [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate?
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 452.60 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91462576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).