tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

C30H43N3O4 — CID 91094309

IUPACtert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CN(C(=O)C2CC(=O)Nc3ccccc32)C2CC2)C1
InChIInChI=1S/C30H43N3O4/c1-30(2,3)37-29(36)32-17-21(15-20-9-5-4-6-10-20)22(18-32)19-33(23-13-14-23)28(35)25-16-27(34)31-26-12-8-7-11-24(25)26/h7-8,11-12,20-23,25H,4-6,9-10,13-19H2,1-3H3,(H,31,34)/t21-,22-,25?/m1/s1
InChIKeyJRJFCRCPKITJSJ-QQMHWKEJSA-N
MW509.69 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 91094309) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID91094309
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CN(C(=O)C2CC(=O)Nc3ccccc32)C2CC2)C1
InChIInChI=1S/C30H43N3O4/c1-30(2,3)37-29(36)32-17-21(15-20-9-5-4-6-10-20)22(18-32)19-33(23-13-14-23)28(35)25-16-27(34)31-26-12-8-7-11-24(25)26/h7-8,11-12,20-23,25H,4-6,9-10,13-19H2,1-3H3,(H,31,34)/t21-,22-,25?/m1/s1
InChIKeyJRJFCRCPKITJSJ-QQMHWKEJSA-N
XLogP5.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 91094309) is tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CC2CCCCC2)[C@@H](CN(C(=O)C2CC(=O)Nc3ccccc32)C2CC2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JRJFCRCPKITJSJ-QQMHWKEJSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-30(2,3)37-29(36)32-17-21(15-20-9-5-4-6-10-20)22(18-32)19-33(23-13-14-23)28(35)25-16-27(34)31-26-12-8-7-11-24(25)26/h7-8,11-12,20-23,25H,4-6,9-10,13-19H2,1-3H3,(H,31,34)/t21-,22-,25?/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(cyclohexylmethyl)-4-[[cyclopropyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91094309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).