tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate

C21H26ClN3O2 — CID 100738459

IUPACtert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2cccc(Cl)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)24-18-14-25(12-16-10-7-11-19(22)23-16)13-17(18)15-8-5-4-6-9-15/h4-11,17-18H,12-14H2,1-3H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyGQNHTXPXMZWUTE-ZWKOTPCHSA-N
MW387.91 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate (PubChem CID 100738459) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
PubChem CID100738459
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nametert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2cccc(Cl)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)24-18-14-25(12-16-10-7-11-19(22)23-16)13-17(18)15-8-5-4-6-9-15/h4-11,17-18H,12-14H2,1-3H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyGQNHTXPXMZWUTE-ZWKOTPCHSA-N
XLogP4.23
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate (CID 100738459) is tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2cccc(Cl)n2)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is GQNHTXPXMZWUTE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-21(2,3)27-20(26)24-18-14-25(12-16-10-7-11-19(22)23-16)13-17(18)15-8-5-4-6-9-15/h4-11,17-18H,12-14H2,1-3H3,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 387.91 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 100738459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).