methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate

C18H27N3O2 — CID 141357307

IUPACmethyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-23-18(22)17-11-15(19)13-21(17)16-7-9-20(10-8-16)12-14-5-3-2-4-6-14/h2-6,15-17H,7-13,19H2,1H3/t15-,17+/m1/s1
InChIKeyXNBGBNPWRPCGBA-WBVHZDCISA-N
MW317.43 g/mol
LogP1.23
Rot. Bonds4

About methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 141357307) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID141357307
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namemethyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N)CN1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H27N3O2/c1-23-18(22)17-11-15(19)13-21(17)16-7-9-20(10-8-16)12-14-5-3-2-4-6-14/h2-6,15-17H,7-13,19H2,1H3/t15-,17+/m1/s1
InChIKeyXNBGBNPWRPCGBA-WBVHZDCISA-N
XLogP1.23
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrrolidine-2-carboxylate
CID 25326160
ethyl 1-(1-benzylpiperidin-4-yl)piperidine-2-carboxylate
CID 2846487
(2S,4R)-1-(1-benzylpiperidin-4-yl)-N-(cyclohexylmethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 155881908
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-phenylpyrrolidine-2-carboxamide
CID 155881903
(2S,4R)-1-(1-benzylpiperidin-4-yl)-4-hydroxy-N-pentan-3-ylpyrrolidine-2-carboxamide
CID 155881904
2-(1-benzylpiperidin-4-yl)-2-azabicyclo[2.1.1]hexan-5-amine
CID 130871523
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate (CID 141357307) is methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N)CN1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is XNBGBNPWRPCGBA-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27N3O2/c1-23-18(22)17-11-15(19)13-21(17)16-7-9-20(10-8-16)12-14-5-3-2-4-6-14/h2-6,15-17H,7-13,19H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-amino-1-(1-benzylpiperidin-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 141357307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).