N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide

C22H33N3O2 — CID 120744624

IUPACN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-16(24-22(27)18-10-6-3-7-11-18)12-21(26)25-14-19(13-23)20(15-25)17-8-4-2-5-9-17/h2,4-5,8-9,16,18-20H,3,6-7,10-15,23H2,1H3,(H,24,27)/t16?,19-,20+/m1/s1
InChIKeyHMMSSBPVXKKVQR-OHAXFNJZSA-N
MW371.52 g/mol
LogP2.66
Rot. Bonds6

About N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide

N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 120744624) has the molecular formula C22H33N3O2 and a molecular weight of 371.52 g/mol. Its IUPAC name is N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID120744624
Molecular FormulaC22H33N3O2
Molecular Weight371.52 g/mol
Exact Mass371.26
IUPAC NameN-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)NC(=O)C1CCCCC1
InChIInChI=1S/C22H33N3O2/c1-16(24-22(27)18-10-6-3-7-11-18)12-21(26)25-14-19(13-23)20(15-25)17-8-4-2-5-9-17/h2,4-5,8-9,16,18-20H,3,6-7,10-15,23H2,1H3,(H,24,27)/t16?,19-,20+/m1/s1
InChIKeyHMMSSBPVXKKVQR-OHAXFNJZSA-N
XLogP2.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 120744936
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide;hydrochloride
CID 120745404
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-cyclopentylpropanamide;hydrochloride
CID 120742947
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide (CID 120744624) is N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide is CC(CC(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is HMMSSBPVXKKVQR-OHAXFNJZSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(24-22(27)18-10-6-3-7-11-18)12-21(26)25-14-19(13-23)20(15-25)17-8-4-2-5-9-17/h2,4-5,8-9,16,18-20H,3,6-7,10-15,23H2,1H3,(H,24,27)/t16?,19-,20+/m1/s1.
What are the key properties of N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide?
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 371.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 120744624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).