tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H32N2O3 — CID 142671507

IUPACtert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc(CN(C(=O)C2=CCCN(C(=O)OC(C)(C)C)C2)C2CC2)c1C
InChIInChI=1S/C23H32N2O3/c1-16-8-6-9-18(17(16)2)15-25(20-11-12-20)21(26)19-10-7-13-24(14-19)22(27)28-23(3,4)5/h6,8-10,20H,7,11-15H2,1-5H3
InChIKeyDEBFCDULBGMNSN-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 142671507) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID142671507
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cccc(CN(C(=O)C2=CCCN(C(=O)OC(C)(C)C)C2)C2CC2)c1C
InChIInChI=1S/C23H32N2O3/c1-16-8-6-9-18(17(16)2)15-25(20-11-12-20)21(26)19-10-7-13-24(14-19)22(27)28-23(3,4)5/h6,8-10,20H,7,11-15H2,1-5H3
InChIKeyDEBFCDULBGMNSN-UHFFFAOYSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273197
tert-butyl 5-[acetyl-(2-methylphenyl)carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 91408802
N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 142846315
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-hydroxyphenyl)piperidine-1-carboxylate
CID 58005709
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl (3R,4S)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58005635
tert-butyl 5-[cyclopropyl(naphthalen-1-ylmethyl)carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177560
tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566705
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
N-cyclopropyl-5-(3,3-dimethylbutanoylamino)-N-[(2,3-dimethylphenyl)methyl]piperidine-3-carboxamide
CID 69067927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 142671507) is tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cccc(CN(C(=O)C2=CCCN(C(=O)OC(C)(C)C)C2)C2CC2)c1C.
What is the InChIKey of tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DEBFCDULBGMNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-8-6-9-18(17(16)2)15-25(20-11-12-20)21(26)19-10-7-13-24(14-19)22(27)28-23(3,4)5/h6,8-10,20H,7,11-15H2,1-5H3.
What are the key properties of tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 142671507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).