benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate

C21H28N4O4 — CID 176998560

IUPACbenzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)OCc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-16-10-9-15(11-16)17-12-18(25-24-17)23-19(26)28-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,16+/m0/s1
InChIKeyRSNDNJVQTQNPFX-JKSUJKDBSA-N
MW400.48 g/mol
LogP4.32
Rot. Bonds5

About benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate

benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate (PubChem CID 176998560) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
PubChem CID176998560
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namebenzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)OCc3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-16-10-9-15(11-16)17-12-18(25-24-17)23-19(26)28-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,16+/m0/s1
InChIKeyRSNDNJVQTQNPFX-JKSUJKDBSA-N
XLogP4.32
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate with MolForge

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Related Compounds

[(1R,3S)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclobutyl)carbamate
CID 154616677
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582
[(1S,3R)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 154616531
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate?
The IUPAC name of benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate (CID 176998560) is benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](c2cc(NC(=O)OCc3ccccc3)n[nH]2)C1.
What is the InChIKey of benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate?
The InChIKey is RSNDNJVQTQNPFX-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)22-16-10-9-15(11-16)17-12-18(25-24-17)23-19(26)28-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t15-,16+/m0/s1.
What are the key properties of benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate?
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 176998560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).