[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone

C22H25ClN2O2 — CID 120746793

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
SMILESN[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25ClN2O2/c23-19-9-5-4-8-18(19)22(10-12-27-13-11-22)21(26)25-14-17(20(24)15-25)16-6-2-1-3-7-16/h1-9,17,20H,10-15,24H2/t17-,20+/m0/s1
InChIKeyKVFJPASTAKELAX-FXAWDEMLSA-N
MW384.91 g/mol
LogP3.34
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone (PubChem CID 120746793) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
PubChem CID120746793
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
SMILESN[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C22H25ClN2O2/c23-19-9-5-4-8-18(19)22(10-12-27-13-11-22)21(26)25-14-17(20(24)15-25)16-6-2-1-3-7-16/h1-9,17,20H,10-15,24H2/t17-,20+/m0/s1
InChIKeyKVFJPASTAKELAX-FXAWDEMLSA-N
XLogP3.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120747893
[4-(2-chlorophenyl)oxan-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589977
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
[(3S)-3-aminopiperidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 124593906
(3R,4R)-1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978259
2-[1-[4-(2-chlorophenyl)oxane-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178898
[4-(2-chlorophenyl)oxan-4-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491517
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120745672
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
2-[1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]cyclopentyl]-1-morpholin-4-ylethanone
CID 120746493
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 120750065

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone (CID 120746793) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone is N[C@@H]1CN(C(=O)C2(c3ccccc3Cl)CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone?
The InChIKey is KVFJPASTAKELAX-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-19-9-5-4-8-18(19)22(10-12-27-13-11-22)21(26)25-14-17(20(24)15-25)16-6-2-1-3-7-16/h1-9,17,20H,10-15,24H2/t17-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone has a molecular weight of 384.91 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 120746793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).