(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

C18H28N2O3 — CID 70736683

IUPAC(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C2CCN(Cc3ccco3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H28N2O3/c1-2-4-14-11-20(13-17(14)18(21)22)15-6-8-19(9-7-15)12-16-5-3-10-23-16/h3,5,10,14-15,17H,2,4,6-9,11-13H2,1H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyQRSCHNAJDXPELQ-RHSMWYFYSA-N
MW320.43 g/mol
LogP2.68
Rot. Bonds6

About (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70736683) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70736683
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C2CCN(Cc3ccco3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H28N2O3/c1-2-4-14-11-20(13-17(14)18(21)22)15-6-8-19(9-7-15)12-16-5-3-10-23-16/h3,5,10,14-15,17H,2,4,6-9,11-13H2,1H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyQRSCHNAJDXPELQ-RHSMWYFYSA-N
XLogP2.68
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)piperidine-3,4-dicarboxylic acid
CID 112568220
1-(furan-2-ylmethyl)-4-(3-methoxypyrrolidin-1-yl)piperidine
CID 131919672
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(furan-2-ylmethyl)piperidin-4-yl]methanone
CID 97147422
2-[3-[1-[1-(furan-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119064256
(7R,10aS)-2-(cyclopropanecarbonyl)-9-(furan-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 97459480
(2R,3S)-1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96615458
3-(furan-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009587
3-ethyl-1-(furan-2-ylmethyl)pyrrolidine
CID 130727430
1-(furan-2-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 91664788
[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid (CID 70736683) is (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C2CCN(Cc3ccco3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is QRSCHNAJDXPELQ-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-4-14-11-20(13-17(14)18(21)22)15-6-8-19(9-7-15)12-16-5-3-10-23-16/h3,5,10,14-15,17H,2,4,6-9,11-13H2,1H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70736683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).