1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

C19H29N3O3S — CID 120743058

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESNC[C@@H]1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29N3O3S/c20-13-17-14-21(15-18(17)16-7-2-1-3-8-16)19(23)9-6-12-26(24,25)22-10-4-5-11-22/h1-3,7-8,17-18H,4-6,9-15,20H2/t17-,18+/m1/s1
InChIKeyCMZIJDJQFIFQNM-MSOLQXFVSA-N
MW379.53 g/mol
LogP1.39
Rot. Bonds7

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (PubChem CID 120743058) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
PubChem CID120743058
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESNC[C@@H]1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H29N3O3S/c20-13-17-14-21(15-18(17)16-7-2-1-3-8-16)19(23)9-6-12-26(24,25)22-10-4-5-11-22/h1-3,7-8,17-18H,4-6,9-15,20H2/t17-,18+/m1/s1
InChIKeyCMZIJDJQFIFQNM-MSOLQXFVSA-N
XLogP1.39
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 120742447
2-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-1-piperidin-1-ylethanone
CID 120744350
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-ethyl-5-oxopentanamide
CID 120745733
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
CID 120744919
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione;hydrochloride
CID 120743535
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
2-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 120745481
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
CID 120743042

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (CID 120743058) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is NC[C@@H]1CN(C(=O)CCCS(=O)(=O)N2CCCC2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The InChIKey is CMZIJDJQFIFQNM-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O3S/c20-13-17-14-21(15-18(17)16-7-2-1-3-8-16)19(23)9-6-12-26(24,25)22-10-4-5-11-22/h1-3,7-8,17-18H,4-6,9-15,20H2/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one has a molecular weight of 379.53 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is sourced from PubChem (CID 120743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).