(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H27ClFN3O5 — CID 154984666

IUPAC(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N1CCC[C@H]1C(=O)NCC(=O)CF
InChIInChI=1S/C21H27ClFN3O5/c1-13(2)18(25-21(30)31-12-14-6-3-4-7-16(14)22)20(29)26-9-5-8-17(26)19(28)24-11-15(27)10-23/h3-4,6-7,13,17-18H,5,8-12H2,1-2H3,(H,24,28)(H,25,30)/t17-,18-/m0/s1
InChIKeyUAOSOQNHFBFSMN-ROUUACIJSA-N
MW455.91 g/mol
LogP2.24
Rot. Bonds9

About (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 154984666) has the molecular formula C21H27ClFN3O5 and a molecular weight of 455.91 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID154984666
Molecular FormulaC21H27ClFN3O5
Molecular Weight455.91 g/mol
Exact Mass455.16
IUPAC Name(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N1CCC[C@H]1C(=O)NCC(=O)CF
InChIInChI=1S/C21H27ClFN3O5/c1-13(2)18(25-21(30)31-12-14-6-3-4-7-16(14)22)20(29)26-9-5-8-17(26)19(28)24-11-15(27)10-23/h3-4,6-7,13,17-18H,5,8-12H2,1-2H3,(H,24,28)(H,25,30)/t17-,18-/m0/s1
InChIKeyUAOSOQNHFBFSMN-ROUUACIJSA-N
XLogP2.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 154984666) is (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N1CCC[C@H]1C(=O)NCC(=O)CF.
What is the InChIKey of (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UAOSOQNHFBFSMN-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27ClFN3O5/c1-13(2)18(25-21(30)31-12-14-6-3-4-7-16(14)22)20(29)26-9-5-8-17(26)19(28)24-11-15(27)10-23/h3-4,6-7,13,17-18H,5,8-12H2,1-2H3,(H,24,28)(H,25,30)/t17-,18-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 455.91 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[(2S)-1-[(2S)-2-[(3-fluoro-2-oxopropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154984666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).