propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate

C14H20NO2+ — CID 7144552

IUPACpropan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1CC[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/p+1/t12-,13+/m0/s1
InChIKeyRWQUVOWLQIPGFC-QWHCGFSZSA-O
MW234.32 g/mol
LogP1.26
Rot. Bonds3

About propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate

propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate (PubChem CID 7144552) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate
PubChem CID7144552
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Namepropan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)[C@H]1CC[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/p+1/t12-,13+/m0/s1
InChIKeyRWQUVOWLQIPGFC-QWHCGFSZSA-O
XLogP1.26
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7412520
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
dipropan-2-yl (1R,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 135076084
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
propan-2-yl cyclopropanecarboxylate
CID 550170
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
CID 6942386

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate?
The IUPAC name of propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate (CID 7144552) is propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate is CC(C)OC(=O)[C@H]1CC[NH2+][C@@H]1c1ccccc1.
What is the InChIKey of propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate?
The InChIKey is RWQUVOWLQIPGFC-QWHCGFSZSA-O. The full InChI is InChI=1S/C14H19NO2/c1-10(2)17-14(16)12-8-9-15-13(12)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/p+1/t12-,13+/m0/s1.
What are the key properties of propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate?
propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3S)-2-phenylpyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 7144552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).