(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C13H14INO4 — CID 89452994

IUPAC(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1I
InChIInChI=1S/C13H14INO4/c14-11-7-15(6-10(11)12(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyNJMGCLOYTJMQKP-WDEREUQCSA-N
MW375.16 g/mol
LogP2.14
Rot. Bonds3

About (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 89452994) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID89452994
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1I
InChIInChI=1S/C13H14INO4/c14-11-7-15(6-10(11)12(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1
InChIKeyNJMGCLOYTJMQKP-WDEREUQCSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 141213122
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 89452994) is (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1I.
What is the InChIKey of (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is NJMGCLOYTJMQKP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14INO4/c14-11-7-15(6-10(11)12(16)17)13(18)19-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 375.16 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89452994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).