tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride

C16H25ClN2O2 — CID 66510823

IUPACtert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyIGPOHQWBEVOXSZ-DFQHDRSWSA-N
MW312.84 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride

tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride (PubChem CID 66510823) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
PubChem CID66510823
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Nametert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyIGPOHQWBEVOXSZ-DFQHDRSWSA-N
XLogP3.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
tert-butyl 3-(aminomethyl)-4-(furan-3-yl)pyrrolidine-1-carboxylate
CID 76520777
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methyl-2-methylsulfonylpropan-1-one;hydrochloride
CID 120742384
tert-butyl (3S,4S)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57365020
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
CID 67123288
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 120742989

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride (CID 66510823) is tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is IGPOHQWBEVOXSZ-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-16(2,3)20-15(19)18-10-13(9-17)14(11-18)12-7-5-4-6-8-12;/h4-8,13-14H,9-11,17H2,1-3H3;1H/t13-,14+;/m1./s1.
What are the key properties of tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride?
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 66510823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).