(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

C22H24Cl2FN3O3 — CID 67233323

IUPAC(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C22H24Cl2FN3O3/c1-22(2,3)19-18(27-20(29)26-16-9-13(23)8-14(24)10-16)17(11-28(19)21(30)31)12-4-6-15(25)7-5-12/h4-10,17-19H,11H2,1-3H3,(H,30,31)(H2,26,27,29)/t17-,18-,19?/m0/s1
InChIKeyNFTLBMPXKDLORA-ADUPEVMXSA-N
MW468.36 g/mol
LogP5.81
Rot. Bonds3

About (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid

(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 67233323) has the molecular formula C22H24Cl2FN3O3 and a molecular weight of 468.36 g/mol. Its IUPAC name is (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
PubChem CID67233323
Molecular FormulaC22H24Cl2FN3O3
Molecular Weight468.36 g/mol
Exact Mass467.12
IUPAC Name(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O
InChIInChI=1S/C22H24Cl2FN3O3/c1-22(2,3)19-18(27-20(29)26-16-9-13(23)8-14(24)10-16)17(11-28(19)21(30)31)12-4-6-15(25)7-5-12/h4-10,17-19H,11H2,1-3H3,(H,30,31)(H2,26,27,29)/t17-,18-,19?/m0/s1
InChIKeyNFTLBMPXKDLORA-ADUPEVMXSA-N
XLogP5.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid (CID 67233323) is (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](NC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H](c2ccc(F)cc2)CN1C(=O)O.
What is the InChIKey of (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is NFTLBMPXKDLORA-ADUPEVMXSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O3/c1-22(2,3)19-18(27-20(29)26-16-9-13(23)8-14(24)10-16)17(11-28(19)21(30)31)12-4-6-15(25)7-5-12/h4-10,17-19H,11H2,1-3H3,(H,30,31)(H2,26,27,29)/t17-,18-,19?/m0/s1.
What are the key properties of (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 468.36 g/mol, XLogP of 5.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-tert-butyl-3-[(3,5-dichlorophenyl)carbamoylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67233323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).