tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate

C16H28N2O2 — CID 97308407

IUPACtert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
SMILESCC#CCCN1CCCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-5-6-8-11-18-12-9-7-10-14(18)13-17-15(19)20-16(2,3)4/h14H,7-13H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyZQMCTAOWCPWTJM-AWEZNQCLSA-N
MW280.41 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate (PubChem CID 97308407) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
PubChem CID97308407
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nametert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate
SMILESCC#CCCN1CCCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-5-6-8-11-18-12-9-7-10-14(18)13-17-15(19)20-16(2,3)4/h14H,7-13H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKeyZQMCTAOWCPWTJM-AWEZNQCLSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 62196160
tert-butyl N-[(1-cyclopropylpiperidin-2-yl)methyl]carbamate
CID 175669782
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
[(2S)-1-pent-3-ynylpiperidin-2-yl]methanol
CID 130709560
tert-butyl N-[3-[[(2R)-1-[3-[(2R)-2-methylpyrrolidin-1-yl]-3-oxopropyl]piperidin-2-yl]methylamino]-3-oxopropyl]carbamate
CID 99786774
tert-butyl N-[(1-methylsulfonylpiperidin-2-yl)methyl]carbamate
CID 59478990
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
tert-butyl N-[[(2R)-1-[(4-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94799225
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
tert-butyl N-[[(2R)-1-cyclohexylpyrrolidin-2-yl]methyl]carbamate
CID 10684329

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate (CID 97308407) is tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate is CC#CCCN1CCCC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate?
The InChIKey is ZQMCTAOWCPWTJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-6-8-11-18-12-9-7-10-14(18)13-17-15(19)20-16(2,3)4/h14H,7-13H2,1-4H3,(H,17,19)/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate has a molecular weight of 280.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-pent-3-ynylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97308407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).