1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one

C19H30N2O3 — CID 133128691

IUPAC1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C19H30N2O3/c22-15-17-14-21(19(23)8-7-18-6-5-11-24-18)13-16(17)12-20-9-3-1-2-4-10-20/h5-6,11,16-17,22H,1-4,7-10,12-15H2/t16-,17-/m0/s1
InChIKeyPAUXVXMTWZXJNF-IRXDYDNUSA-N
MW334.46 g/mol
LogP2.16
Rot. Bonds6

About 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one

1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 133128691) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
PubChem CID133128691
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1
InChIInChI=1S/C19H30N2O3/c22-15-17-14-21(19(23)8-7-18-6-5-11-24-18)13-16(17)12-20-9-3-1-2-4-10-20/h5-6,11,16-17,22H,1-4,7-10,12-15H2/t16-,17-/m0/s1
InChIKeyPAUXVXMTWZXJNF-IRXDYDNUSA-N
XLogP2.16
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 133131291
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
3-(furan-2-yl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030540
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
1-[3-(aminomethyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 55210563
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
CID 133133541
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 133139254

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one (CID 133128691) is 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCCCCC2)C1.
What is the InChIKey of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is PAUXVXMTWZXJNF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3/c22-15-17-14-21(19(23)8-7-18-6-5-11-24-18)13-16(17)12-20-9-3-1-2-4-10-20/h5-6,11,16-17,22H,1-4,7-10,12-15H2/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one?
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 133128691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).