[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone

C19H28N2O2 — CID 125230007

IUPAC[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1Cc1cccc(C)c1
InChIInChI=1S/C19H28N2O2/c1-15-6-5-7-16(12-15)13-17-14-21(11-8-18(17)23-2)19(22)20-9-3-4-10-20/h5-7,12,17-18H,3-4,8-11,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyRRJDKXJZGVMMMW-MSOLQXFVSA-N
MW316.44 g/mol
LogP3.09
Rot. Bonds3

About [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone

[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 125230007) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID125230007
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESCO[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1Cc1cccc(C)c1
InChIInChI=1S/C19H28N2O2/c1-15-6-5-7-16(12-15)13-17-14-21(11-8-18(17)23-2)19(22)20-9-3-4-10-20/h5-7,12,17-18H,3-4,8-11,13-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyRRJDKXJZGVMMMW-MSOLQXFVSA-N
XLogP3.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 125219843
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762
[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97422435
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 124822421
(3S,4S)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-sulfonamide
CID 97477037
2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155854798
5-fluoro-2-[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine
CID 124792919
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 125230007) is [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is CO[C@H]1CCN(C(=O)N2CCCC2)C[C@H]1Cc1cccc(C)c1.
What is the InChIKey of [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RRJDKXJZGVMMMW-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-6-5-7-16(12-15)13-17-14-21(11-8-18(17)23-2)19(22)20-9-3-4-10-20/h5-7,12,17-18H,3-4,8-11,13-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone?
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 316.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 125230007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).