methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate

C22H25NO4 — CID 66619662

IUPACmethyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCc1ccc(-c2ccccc2C(=O)N2CC[C@@H](O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H25NO4/c1-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21(25)23-14-13-19(24)20(23)22(26)27-2/h4-5,7-12,19-20,24H,3,6,13-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyZVDPABITCBUTKS-UXHICEINSA-N
MW367.45 g/mol
LogP3.05
Rot. Bonds5

About methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate

methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 66619662) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID66619662
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCc1ccc(-c2ccccc2C(=O)N2CC[C@@H](O)[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H25NO4/c1-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21(25)23-14-13-19(24)20(23)22(26)27-2/h4-5,7-12,19-20,24H,3,6,13-14H2,1-2H3/t19-,20+/m1/s1
InChIKeyZVDPABITCBUTKS-UXHICEINSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-3-[2-(4-propylphenyl)benzoyl]-1,3-thiazolidine-2-carboxylate
CID 66619979
(2S,3S)-3-azido-N-phenylmethoxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 91172577
1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 59162881
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2S,3S)-N-hydroxy-3-methoxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 23582240
methyl 1-[2-(4-propylphenoxy)acetyl]piperidine-4-carboxylate
CID 108754998
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
1-phenyl-4-propylbenzene;2-(4-propylphenyl)benzoate
CID 23324392
3-phenyl-2-(4-propylphenyl)benzoic acid
CID 175832931
methyl 1-(3-propylbenzoyl)azetidine-2-carboxylate
CID 68685528
2-[4-(2-methoxyethyl)phenyl]benzoic acid
CID 61025269
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate (CID 66619662) is methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate is CCCc1ccc(-c2ccccc2C(=O)N2CC[C@@H](O)[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZVDPABITCBUTKS-UXHICEINSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-6-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21(25)23-14-13-19(24)20(23)22(26)27-2/h4-5,7-12,19-20,24H,3,6,13-14H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate?
methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-1-[2-(4-propylphenyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 66619662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).