tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate

C22H31ClN2O3 — CID 137373052

IUPACtert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[C@H](NC(=O)c2ccc(Cl)cc2)C2CC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-19(16-4-5-16)24-20(26)17-6-8-18(23)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyYADXSWBWYQMHSB-IBGZPJMESA-N
MW406.95 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate (PubChem CID 137373052) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
PubChem CID137373052
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Nametert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C[C@H](NC(=O)c2ccc(Cl)cc2)C2CC2)CC1
InChIInChI=1S/C22H31ClN2O3/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-19(16-4-5-16)24-20(26)17-6-8-18(23)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyYADXSWBWYQMHSB-IBGZPJMESA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373327
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[(Z)-3-(4-chlorophenyl)-3-hydroxyprop-2-enoyl]piperidine-1-carboxylate
CID 10570878
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate (CID 137373052) is tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C[C@H](NC(=O)c2ccc(Cl)cc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate?
The InChIKey is YADXSWBWYQMHSB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-22(2,3)28-21(27)25-12-10-15(11-13-25)14-19(16-4-5-16)24-20(26)17-6-8-18(23)9-7-17/h6-9,15-16,19H,4-5,10-14H2,1-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).