methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate

C19H27N3O3 — CID 95294336

IUPACmethyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Nc2ccccc2CN2CCCC2)C1
InChIInChI=1S/C19H27N3O3/c1-25-19(24)22-12-6-8-16(14-22)18(23)20-17-9-3-2-7-15(17)13-21-10-4-5-11-21/h2-3,7,9,16H,4-6,8,10-14H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyFTJFAQGCGQISJM-INIZCTEOSA-N
MW345.44 g/mol
LogP2.70
Rot. Bonds4

About methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate

methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 95294336) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID95294336
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](C(=O)Nc2ccccc2CN2CCCC2)C1
InChIInChI=1S/C19H27N3O3/c1-25-19(24)22-12-6-8-16(14-22)18(23)20-17-9-3-2-7-15(17)13-21-10-4-5-11-21/h2-3,7,9,16H,4-6,8,10-14H2,1H3,(H,20,23)/t16-/m0/s1
InChIKeyFTJFAQGCGQISJM-INIZCTEOSA-N
XLogP2.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95294338
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
(3R)-1-[[2-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 95155016
(3S)-1-benzyl-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 93490464
(3R)-1-acetyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 94434549
(3R)-1-[(2-chlorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491922
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 93491921
3-methyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 102778235
3-N-[2-(ethylaminomethyl)phenyl]-1-N-(2-fluorophenyl)piperidine-1,3-dicarboxamide
CID 119439381
(2S,4S)-4-amino-1-methyl-N-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 131943076
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218307
(3R)-3-N-(2-ethylphenyl)-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686700

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate (CID 95294336) is methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](C(=O)Nc2ccccc2CN2CCCC2)C1.
What is the InChIKey of methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is FTJFAQGCGQISJM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-25-19(24)22-12-6-8-16(14-22)18(23)20-17-9-3-2-7-15(17)13-21-10-4-5-11-21/h2-3,7,9,16H,4-6,8,10-14H2,1H3,(H,20,23)/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate?
methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 95294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).