tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate

C22H31N3O4 — CID 97090535

IUPACtert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](C)(C(=O)Nc2cccc(C(=O)NC3CC3)c2)C1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)25-12-6-11-22(4,14-25)19(27)24-17-8-5-7-15(13-17)18(26)23-16-9-10-16/h5,7-8,13,16H,6,9-12,14H2,1-4H3,(H,23,26)(H,24,27)/t22-/m1/s1
InChIKeyDRXSSMYJEAXLNX-JOCHJYFZSA-N
MW401.51 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate

tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate (PubChem CID 97090535) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate
PubChem CID97090535
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](C)(C(=O)Nc2cccc(C(=O)NC3CC3)c2)C1
InChIInChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)25-12-6-11-22(4,14-25)19(27)24-17-8-5-7-15(13-17)18(26)23-16-9-10-16/h5,7-8,13,16H,6,9-12,14H2,1-4H3,(H,23,26)(H,24,27)/t22-/m1/s1
InChIKeyDRXSSMYJEAXLNX-JOCHJYFZSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-methyl-3-(thiophen-3-ylcarbamoyl)piperidine-1-carboxylate
CID 97090536
tert-butyl 4-[(3-carbamoylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911196
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
N-cyclopropyl-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]benzamide
CID 46536638
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
tert-butyl 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
3-[(4-tert-butylbenzoyl)amino]-N-cyclopropylbenzamide
CID 26110808
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
CID 95318306
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070
3-[3-(4-tert-butylphenyl)propanoylamino]-N-cyclopropylbenzamide
CID 46698713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate (CID 97090535) is tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](C)(C(=O)Nc2cccc(C(=O)NC3CC3)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is DRXSSMYJEAXLNX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)29-20(28)25-12-6-11-22(4,14-25)19(27)24-17-8-5-7-15(13-17)18(26)23-16-9-10-16/h5,7-8,13,16H,6,9-12,14H2,1-4H3,(H,23,26)(H,24,27)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate?
tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-(cyclopropylcarbamoyl)phenyl]carbamoyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 97090535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).