(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate

C32H36N2O5 — CID 123929349

IUPAC(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate
SMILESNC(=O)C1(OC(=O)N2CCC(c3ccc(OCc4ccccc4)cc3OCc3ccccc3)C2)CCCCC1
InChIInChI=1S/C32H36N2O5/c33-30(35)32(17-8-3-9-18-32)39-31(36)34-19-16-26(21-34)28-15-14-27(37-22-24-10-4-1-5-11-24)20-29(28)38-23-25-12-6-2-7-13-25/h1-2,4-7,10-15,20,26H,3,8-9,16-19,21-23H2,(H2,33,35)
InChIKeyTUFKNVQZDBLGBL-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.96
Rot. Bonds9

About (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate

(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate (PubChem CID 123929349) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate
PubChem CID123929349
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate
SMILESNC(=O)C1(OC(=O)N2CCC(c3ccc(OCc4ccccc4)cc3OCc3ccccc3)C2)CCCCC1
InChIInChI=1S/C32H36N2O5/c33-30(35)32(17-8-3-9-18-32)39-31(36)34-19-16-26(21-34)28-15-14-27(37-22-24-10-4-1-5-11-24)20-29(28)38-23-25-12-6-2-7-13-25/h1-2,4-7,10-15,20,26H,3,8-9,16-19,21-23H2,(H2,33,35)
InChIKeyTUFKNVQZDBLGBL-UHFFFAOYSA-N
XLogP5.96
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (3R)-3-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
CID 86674634
(3S)-3-N-[(3-phenylmethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 97153155
[4-(2-phenylmethoxyphenyl)cyclohexyl]oxymethyl pyrrolidine-1-carboxylate
CID 175767596
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
CID 69140720
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
[1-(3-phenylmethoxyphenyl)cyclopentyl]methanamine
CID 117451817
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate (CID 123929349) is (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate is NC(=O)C1(OC(=O)N2CCC(c3ccc(OCc4ccccc4)cc3OCc3ccccc3)C2)CCCCC1.
What is the InChIKey of (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is TUFKNVQZDBLGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c33-30(35)32(17-8-3-9-18-32)39-31(36)34-19-16-26(21-34)28-15-14-27(37-22-24-10-4-1-5-11-24)20-29(28)38-23-25-12-6-2-7-13-25/h1-2,4-7,10-15,20,26H,3,8-9,16-19,21-23H2,(H2,33,35).
What are the key properties of (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate?
(1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclohexyl) 3-[2,4-bis(phenylmethoxy)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123929349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).