methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C18H23N3O2 — CID 120769324

IUPACmethyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c[nH]1
InChIInChI=1S/C18H23N3O2/c1-23-18(22)17-7-13(9-20-17)10-21-11-15(8-19)16(12-21)14-5-3-2-4-6-14/h2-7,9,15-16,20H,8,10-12,19H2,1H3/t15-,16+/m1/s1
InChIKeyLKXKXYNBLDFZGJ-CVEARBPZSA-N
MW313.40 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120769324) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID120769324
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Namemethyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c[nH]1
InChIInChI=1S/C18H23N3O2/c1-23-18(22)17-7-13(9-20-17)10-21-11-15(8-19)16(12-21)14-5-3-2-4-6-14/h2-7,9,15-16,20H,8,10-12,19H2,1H3/t15-,16+/m1/s1
InChIKeyLKXKXYNBLDFZGJ-CVEARBPZSA-N
XLogP1.98
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 120769544
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
CID 120769240
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769816
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 120759601
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
[(3R,4R)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 120769324) is methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)c[nH]1.
What is the InChIKey of methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LKXKXYNBLDFZGJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-23-18(22)17-7-13(9-20-17)10-21-11-15(8-19)16(12-21)14-5-3-2-4-6-14/h2-7,9,15-16,20H,8,10-12,19H2,1H3/t15-,16+/m1/s1.
What are the key properties of methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120769324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).