(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C24H33FN2O6 — CID 118088748

IUPAC(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)O)cc1F
InChIInChI=1S/C24H33FN2O6/c1-2-32-13-6-14-33-23(29)19-10-9-17(15-20(19)25)26-22(28)21-18(11-12-27(21)24(30)31)16-7-4-3-5-8-16/h9-10,15-16,18,21H,2-8,11-14H2,1H3,(H,26,28)(H,30,31)/t18-,21-/m0/s1
InChIKeyNHAMZNVKSILCAK-RXVVDRJESA-N
MW464.53 g/mol
LogP4.30
Rot. Bonds9

About (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118088748) has the molecular formula C24H33FN2O6 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118088748
Molecular FormulaC24H33FN2O6
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)O)cc1F
InChIInChI=1S/C24H33FN2O6/c1-2-32-13-6-14-33-23(29)19-10-9-17(15-20(19)25)26-22(28)21-18(11-12-27(21)24(30)31)16-7-4-3-5-8-16/h9-10,15-16,18,21H,2-8,11-14H2,1H3,(H,26,28)(H,30,31)/t18-,21-/m0/s1
InChIKeyNHAMZNVKSILCAK-RXVVDRJESA-N
XLogP4.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 3300
CID 3300
CID 11840913
CID 11840913
CID 44288042
CID 44288042
CID 1915327
CID 1915327
CID 2338850
CID 2338850
CID 2969765
CID 2969765
CID 4344299
CID 4344299
CID 4991943
CID 4991943
CID 600165
CID 600165
CID 2877574
CID 2877574
CID 2877634
CID 2877634
CID 2956537
CID 2956537

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 118088748) is (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid is CCOCCCOC(=O)c1ccc(NC(=O)[C@@H]2[C@H](C3CCCCC3)CCN2C(=O)O)cc1F.
What is the InChIKey of (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NHAMZNVKSILCAK-RXVVDRJESA-N. The full InChI is InChI=1S/C24H33FN2O6/c1-2-32-13-6-14-33-23(29)19-10-9-17(15-20(19)25)26-22(28)21-18(11-12-27(21)24(30)31)16-7-4-3-5-8-16/h9-10,15-16,18,21H,2-8,11-14H2,1H3,(H,26,28)(H,30,31)/t18-,21-/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-2-[[4-(3-ethoxypropoxycarbonyl)-3-fluorophenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118088748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).