benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate

C16H24N2O3 — CID 130205686

IUPACbenzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
SMILESCC(C)(C)N1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18-9-13(14(19)10-18)17-15(20)21-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyPKGUVZRJITYEGF-KBPBESRZSA-N
MW292.38 g/mol
LogP1.76
Rot. Bonds3

About benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate

benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate (PubChem CID 130205686) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
PubChem CID130205686
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
SMILESCC(C)(C)N1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)18-9-13(14(19)10-18)17-15(20)21-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyPKGUVZRJITYEGF-KBPBESRZSA-N
XLogP1.76
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(3R,5R)-1-tert-butyl-5-phenylpiperidin-3-yl]carbamate
CID 118413200
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192
benzyl N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 58570898

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate (CID 130205686) is benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate is CC(C)(C)N1C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)C1.
What is the InChIKey of benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate?
The InChIKey is PKGUVZRJITYEGF-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)18-9-13(14(19)10-18)17-15(20)21-11-12-7-5-4-6-8-12/h4-8,13-14,19H,9-11H2,1-3H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate?
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 130205686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).