methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate

C17H26N2O2 — CID 120846805

IUPACmethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,16(20)21-3)9-10-19-11-14(15(18)12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1
InChIKeyMSHOWFGFQGHAQD-LSDHHAIUSA-N
MW290.41 g/mol
LogP2.00
Rot. Bonds5

About methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate (PubChem CID 120846805) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate
PubChem CID120846805
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,16(20)21-3)9-10-19-11-14(15(18)12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1
InChIKeyMSHOWFGFQGHAQD-LSDHHAIUSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate;hydrochloride
CID 120846804
3-(3-amino-4-phenylpyrrolidin-1-yl)-N-methylpropanamide
CID 114263409
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)propanamide;hydrochloride
CID 120760336
(3R,4S)-1-(3-methoxypropyl)-4-phenylpyrrolidin-3-amine
CID 86283678
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 120761553
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 120762151
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 120760845
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate (CID 120846805) is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate?
The InChIKey is MSHOWFGFQGHAQD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,16(20)21-3)9-10-19-11-14(15(18)12-19)13-7-5-4-6-8-13/h4-8,14-15H,9-12,18H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate?
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate has a molecular weight of 290.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 120846805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).