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

C23H29ClN2O2 — CID 120747893

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
SMILESCc1ccccc1C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CCOCC1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-17-7-5-6-10-20(17)23(11-13-27-14-12-23)22(26)25-15-19(21(24)16-25)18-8-3-2-4-9-18;/h2-10,19,21H,11-16,24H2,1H3;1H/t19-,21+;/m0./s1
InChIKeyVCKHXBLJCFBFQN-LZAGWAHOSA-N
MW400.95 g/mol
LogP3.42
Rot. Bonds3

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride (PubChem CID 120747893) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
PubChem CID120747893
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride
SMILESCc1ccccc1C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CCOCC1.Cl
InChIInChI=1S/C23H28N2O2.ClH/c1-17-7-5-6-10-20(17)23(11-13-27-14-12-23)22(26)25-15-19(21(24)16-25)18-8-3-2-4-9-18;/h2-10,19,21H,11-16,24H2,1H3;1H/t19-,21+;/m0./s1
InChIKeyVCKHXBLJCFBFQN-LZAGWAHOSA-N
XLogP3.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 120746793
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120749541
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone;hydrochloride
CID 120745672
[(2S)-2-methylmorpholin-4-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone
CID 94676078
1-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 120750065
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 120748607
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
4-(2-methylphenyl)oxane-4-carboxylic acid
CID 18524018
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
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]-(2-methyl-3,4-dihydro-1H-naphthalen-2-yl)methanone;hydrochloride
CID 120747239
2-[(2R)-4-[1-(2-methylphenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 99607585

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride (CID 120747893) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride is Cc1ccccc1C1(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)CCOCC1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride?
The InChIKey is VCKHXBLJCFBFQN-LZAGWAHOSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c1-17-7-5-6-10-20(17)23(11-13-27-14-12-23)22(26)25-15-19(21(24)16-25)18-8-3-2-4-9-18;/h2-10,19,21H,11-16,24H2,1H3;1H/t19-,21+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(2-methylphenyl)oxan-4-yl]methanone;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 3.42, 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-methylphenyl)oxan-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120747893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).