tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol

C19H37NO4 — CID 167461656

IUPACtert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol
SMILESCC(C)(O)O.CC1CN(C(=O)OC(C)(C)C)CCC1C1CCCC1
InChIInChI=1S/C16H29NO2.C3H8O2/c1-12-11-17(15(18)19-16(2,3)4)10-9-14(12)13-7-5-6-8-13;1-3(2,4)5/h12-14H,5-11H2,1-4H3;4-5H,1-2H3
InChIKeyPPENJOBCJDIGSM-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol

tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol (PubChem CID 167461656) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol.

Molecular Properties

Compound Nametert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol
PubChem CID167461656
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Nametert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol
SMILESCC(C)(O)O.CC1CN(C(=O)OC(C)(C)C)CCC1C1CCCC1
InChIInChI=1S/C16H29NO2.C3H8O2/c1-12-11-17(15(18)19-16(2,3)4)10-9-14(12)13-7-5-6-8-13;1-3(2,4)5/h12-14H,5-11H2,1-4H3;4-5H,1-2H3
InChIKeyPPENJOBCJDIGSM-UHFFFAOYSA-N
XLogP3.78
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl 3-amino-4-cyclohexylpiperidine-1-carboxylate
CID 84812486
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3R,4S)-4-amino-3-cyclopropylpiperidine-1-carboxylate
CID 155905077
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-(2-aminoethyl)-3-cyclopentylpiperidine-1-carboxylate
CID 84815717
tert-butyl 3-(aminomethyl)-4-cyclopropylpiperidine-1-carboxylate
CID 83919927
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol?
The IUPAC name of tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol (CID 167461656) is tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol.
What is the SMILES notation for tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol?
The canonical SMILES for tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol is CC(C)(O)O.CC1CN(C(=O)OC(C)(C)C)CCC1C1CCCC1.
What is the InChIKey of tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol?
The InChIKey is PPENJOBCJDIGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2.C3H8O2/c1-12-11-17(15(18)19-16(2,3)4)10-9-14(12)13-7-5-6-8-13;1-3(2,4)5/h12-14H,5-11H2,1-4H3;4-5H,1-2H3.
What are the key properties of tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol?
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol has a molecular weight of 343.51 g/mol, XLogP of 3.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol is sourced from PubChem (CID 167461656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).