benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate

C27H33N3O3 — CID 177305912

IUPACbenzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](O)C2)cc1N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O3/c1-27(2,3)30-25(17-24(28-30)22-14-15-23(31)16-22)29(18-20-10-6-4-7-11-20)26(32)33-19-21-12-8-5-9-13-21/h4-13,17,22-23,31H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyOBJPVVYIRNNTTA-XZOQPEGZSA-N
MW447.58 g/mol
LogP5.61
Rot. Bonds6

About benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate

benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate (PubChem CID 177305912) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
PubChem CID177305912
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Namebenzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate
SMILESCC(C)(C)n1nc([C@H]2CC[C@@H](O)C2)cc1N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O3/c1-27(2,3)30-25(17-24(28-30)22-14-15-23(31)16-22)29(18-20-10-6-4-7-11-20)26(32)33-19-21-12-8-5-9-13-21/h4-13,17,22-23,31H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyOBJPVVYIRNNTTA-XZOQPEGZSA-N
XLogP5.61
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
CID 164880400
[3-[1-tert-butyl-5-(phenylmethoxycarbonylamino)pyrazol-3-yl]cyclopentyl] methanesulfonate
CID 170451325
benzyl-[1-tert-butyl-3-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]pyrazol-5-yl]carbamic acid
CID 175968133
benzyl N-[1-tert-butyl-3-[(1S,3R,4R)-3-hydroxy-4-methylcyclopentyl]pyrazol-5-yl]carbamate
CID 169142417
benzyl N-[1-tert-butyl-3-[(1R,3R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]pyrazol-5-yl]carbamate
CID 164880088
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021413
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 69197791

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate (CID 177305912) is benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate is CC(C)(C)n1nc([C@H]2CC[C@@H](O)C2)cc1N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate?
The InChIKey is OBJPVVYIRNNTTA-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-27(2,3)30-25(17-24(28-30)22-14-15-23(31)16-22)29(18-20-10-6-4-7-11-20)26(32)33-19-21-12-8-5-9-13-21/h4-13,17,22-23,31H,14-16,18-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate?
benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[1-tert-butyl-3-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 177305912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).