tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate

C19H27ClN2O3 — CID 170961159

IUPACtert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate
SMILESCc1cc(Cl)cc(C)c1C(=O)N1C[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27ClN2O3/c1-11-7-14(20)8-12(2)16(11)17(23)22-9-13(3)15(10-22)21-18(24)25-19(4,5)6/h7-8,13,15H,9-10H2,1-6H3,(H,21,24)/t13-,15+/m0/s1
InChIKeyBXZDCNZAVQVNFU-DZGCQCFKSA-N
MW366.89 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate (PubChem CID 170961159) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate
PubChem CID170961159
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate
SMILESCc1cc(Cl)cc(C)c1C(=O)N1C[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H27ClN2O3/c1-11-7-14(20)8-12(2)16(11)17(23)22-9-13(3)15(10-22)21-18(24)25-19(4,5)6/h7-8,13,15H,9-10H2,1-6H3,(H,21,24)/t13-,15+/m0/s1
InChIKeyBXZDCNZAVQVNFU-DZGCQCFKSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(6-ethoxypyridine-3-carbonyl)-4-methylpyrrolidin-3-yl]carbamate
CID 119035699
tert-butyl N-[(3R,4R)-3-methyl-1-(4-methylbenzoyl)piperidin-4-yl]carbamate
CID 95775135
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl] formate
CID 67758323
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(3S,4S)-1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-4-methylpyrrolidin-3-yl]carbamate
CID 177282312
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[2-[(1,2,5-trimethylpiperidin-4-yl)amino]cyclopropyl]carbamate
CID 107237764
tert-butyl N-[1-[2-(3,5-dichloroanilino)acetyl]-2-methylpiperidin-3-yl]carbamate
CID 118890575
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate (CID 170961159) is tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate is Cc1cc(Cl)cc(C)c1C(=O)N1C[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate?
The InChIKey is BXZDCNZAVQVNFU-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-11-7-14(20)8-12(2)16(11)17(23)22-9-13(3)15(10-22)21-18(24)25-19(4,5)6/h7-8,13,15H,9-10H2,1-6H3,(H,21,24)/t13-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate has a molecular weight of 366.89 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-(4-chloro-2,6-dimethylbenzoyl)-4-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170961159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).