[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid

C16H20N4O2 — CID 146401949

IUPAC[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)O)cn1
InChIInChI=1S/C16H20N4O2/c1-19-9-13(7-17-19)14-10-20(11-15(14)18-16(21)22)8-12-5-3-2-4-6-12/h2-7,9,14-15,18H,8,10-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyAGWTYVPDEOAMQV-CABCVRRESA-N
MW300.36 g/mol
LogP1.66
Rot. Bonds4

About [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid

[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 146401949) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID146401949
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
SMILESCn1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)O)cn1
InChIInChI=1S/C16H20N4O2/c1-19-9-13(7-17-19)14-10-20(11-15(14)18-16(21)22)8-12-5-3-2-4-6-12/h2-7,9,14-15,18H,8,10-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyAGWTYVPDEOAMQV-CABCVRRESA-N
XLogP1.66
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
[(3S,4R)-1-benzyl-4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]carbamic acid
CID 151276390
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
N-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 133128197
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid (CID 146401949) is [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid is Cn1cc([C@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)O)cn1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is AGWTYVPDEOAMQV-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-9-13(7-17-19)14-10-20(11-15(14)18-16(21)22)8-12-5-3-2-4-6-12/h2-7,9,14-15,18H,8,10-11H2,1H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 300.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 146401949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).