tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H37N3O2 — CID 164673220

IUPACtert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNCC[C@H](CC1=CCN(C(=O)OC(C)(C)C)CC1)N1CCCCC1
InChIInChI=1S/C20H37N3O2/c1-20(2,3)25-19(24)23-14-9-17(10-15-23)16-18(8-11-21-4)22-12-6-5-7-13-22/h9,18,21H,5-8,10-16H2,1-4H3/t18-/m1/s1
InChIKeyCKJQKNAWTBQNBZ-GOSISDBHSA-N
MW351.54 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164673220) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164673220
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Nametert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNCC[C@H](CC1=CCN(C(=O)OC(C)(C)C)CC1)N1CCCCC1
InChIInChI=1S/C20H37N3O2/c1-20(2,3)25-19(24)23-14-9-17(10-15-23)16-18(8-11-21-4)22-12-6-5-7-13-22/h9,18,21H,5-8,10-16H2,1-4H3/t18-/m1/s1
InChIKeyCKJQKNAWTBQNBZ-GOSISDBHSA-N
XLogP3.41
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 1,9-diazaspiro(5.5)undec-3-ene-9-carboxylate
CID 44118857
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CID 134429865
tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 134438322
Tert-butyl 4-[(4,6-difluorocyclohexa-1,3-dien-1-yl)methylamino]piperidine-1-carboxylate
CID 143382599
tert-butyl N-[(3R,4R)-1-[(E)-2-ethylpent-2-enyl]-4-fluoropiperidin-3-yl]carbamate
CID 167136892
tert-butyl (3S,5S)-3-(cyclohex-2-en-1-ylamino)-5-fluoropiperidine-1-carboxylate
CID 176385234
tert-butyl 5-[[(6Z,8R)-1,2,3,4,5,8-hexahydroazocin-8-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10881335
tert-butyl N-[(1R)-1-(cyclohexen-1-yl)-3-methylbut-3-enyl]carbamate
CID 178251143
tert-butyl N-[1-[(E)-3-[4-(aziridin-2-yl)butyl]-2,2-difluorohept-3-enyl]piperidin-4-yl]carbamate
CID 162575238
Tert-butyl 4-(2-aminoethylidene)piperidine-1-carboxylate
CID 21994082
Azanide;tert-butyl 2-phenylpiperidine-1-carboxylate;yttrium
CID 58315712
tert-butyl 3,4,4a,5,6,7-hexahydro-2H-quinoxaline-1-carboxylate
CID 66849914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164673220) is tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNCC[C@H](CC1=CCN(C(=O)OC(C)(C)C)CC1)N1CCCCC1.
What is the InChIKey of tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CKJQKNAWTBQNBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-20(2,3)25-19(24)23-14-9-17(10-15-23)16-18(8-11-21-4)22-12-6-5-7-13-22/h9,18,21H,5-8,10-16H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 351.54 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-(methylamino)-2-piperidin-1-ylbutyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164673220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).