tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea

C29H42N4O3 — CID 143935484

IUPACtert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(NC1CCCC1)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2O.C9H18N2O2/c23-20(21-18-13-7-8-14-18)22-19(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h1-6,9-12,18-19H,7-8,13-15H2,(H2,21,22,23);10H,4-7H2,1-3H3/t19-;/m0./s1
InChIKeyVEMHPGOPSIHPFP-FYZYNONXSA-N
MW494.68 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea

tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea (PubChem CID 143935484) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea
PubChem CID143935484
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Nametert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea
SMILESCC(C)(C)OC(=O)N1CCNCC1.O=C(NC1CCCC1)N[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24N2O.C9H18N2O2/c23-20(21-18-13-7-8-14-18)22-19(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h1-6,9-12,18-19H,7-8,13-15H2,(H2,21,22,23);10H,4-7H2,1-3H3/t19-;/m0./s1
InChIKeyVEMHPGOPSIHPFP-FYZYNONXSA-N
XLogP5.04
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl piperazine-1-carboxylate;cyclopentyl N-(1,2-diphenylethyl)carbamate
CID 143935501
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl (2S)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539467
tert-butyl (2R)-2-(cyclopropylcarbamoylamino)-2-phenylacetate
CID 115539461
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl 4-[4-oxo-4-[2-[(3-oxo-1-phenyl-3-phenylmethoxypropyl)carbamoyl]pyrrolidin-1-yl]butanoyl]piperazine-1-carboxylate
CID 622843
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
CID 157460194

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea?
The IUPAC name of tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea (CID 143935484) is tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea is CC(C)(C)OC(=O)N1CCNCC1.O=C(NC1CCCC1)N[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea?
The InChIKey is VEMHPGOPSIHPFP-FYZYNONXSA-N. The full InChI is InChI=1S/C20H24N2O.C9H18N2O2/c23-20(21-18-13-7-8-14-18)22-19(17-11-5-2-6-12-17)15-16-9-3-1-4-10-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h1-6,9-12,18-19H,7-8,13-15H2,(H2,21,22,23);10H,4-7H2,1-3H3/t19-;/m0./s1.
What are the key properties of tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea?
tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea has a molecular weight of 494.68 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;1-cyclopentyl-3-[(1S)-1,2-diphenylethyl]urea is sourced from PubChem (CID 143935484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).