(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C14H21NO3 — CID 72907448

IUPAC(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)o1
InChIInChI=1S/C14H21NO3/c1-9(2)12-7-15(8-13(12)14(16)17)6-11-5-4-10(3)18-11/h4-5,9,12-13H,6-8H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyMDVYURSRLWMSSV-QWHCGFSZSA-N
MW251.33 g/mol
LogP2.38
Rot. Bonds4

About (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72907448) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72907448
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)o1
InChIInChI=1S/C14H21NO3/c1-9(2)12-7-15(8-13(12)14(16)17)6-11-5-4-10(3)18-11/h4-5,9,12-13H,6-8H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyMDVYURSRLWMSSV-QWHCGFSZSA-N
XLogP2.38
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
2-methyl-1-[2-[(5-methylfuran-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071351
(3R,4R)-1-[(3-methyl-2-pyridinyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133128090
(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133138539
2-[(1R,5S)-3-[(5-methylfuran-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 155852639
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72931416
5-[[(3R,4S)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide;hydrochloride
CID 154899312
4-methyl-1-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 55179307
4-hydroxy-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351529
N-methyl-3-[(5-methylfuran-2-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131648483
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
N-[[(3R,4S)-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992591

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72907448) is (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1ccc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)o1.
What is the InChIKey of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is MDVYURSRLWMSSV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12-7-15(8-13(12)14(16)17)6-11-5-4-10(3)18-11/h4-5,9,12-13H,6-8H2,1-3H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).