benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate

C17H21N3O2S — CID 164860831

IUPACbenzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1csc([C@H]2CNC[C@H]2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-12-11-23-16(20-12)15-9-18-7-14(15)8-19-17(21)22-10-13-5-3-2-4-6-13/h2-6,11,14-15,18H,7-10H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWWKXRUQYIAQUHZ-GJZGRUSLSA-N
MW331.44 g/mol
LogP2.68
Rot. Bonds5

About benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 164860831) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID164860831
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namebenzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1csc([C@H]2CNC[C@H]2CNC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H21N3O2S/c1-12-11-23-16(20-12)15-9-18-7-14(15)8-19-17(21)22-10-13-5-3-2-4-6-13/h2-6,11,14-15,18H,7-10H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWWKXRUQYIAQUHZ-GJZGRUSLSA-N
XLogP2.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[(3S)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 164860315
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-methylcarbamate;benzyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 160848771
benzyl N-[(2-pyrimidin-5-ylcyclopropyl)methyl]carbamate
CID 118512746
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
CID 168885230
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-[[(2R,5S)-5-methylpiperidin-2-yl]methyl]carbamate
CID 125117304
benzyl N-[(2-isoquinolin-1-ylcyclopropyl)methyl]carbamate
CID 90220932
benzyl N-[[(1S,2S)-2-(2-fluorophenyl)cyclopropyl]methyl]carbamate
CID 90226069
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate (CID 164860831) is benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate is Cc1csc([C@H]2CNC[C@H]2CNC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is WWKXRUQYIAQUHZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-11-23-16(20-12)15-9-18-7-14(15)8-19-17(21)22-10-13-5-3-2-4-6-13/h2-6,11,14-15,18H,7-10H2,1H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 331.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S,4R)-4-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 164860831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).