tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate

C29H58N2O4 — CID 162670011

IUPACtert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34-25-33-5)26(24-31-22-19-17-20-23-31)30-28(32)35-29(2,3)4/h26-27H,6-25H2,1-5H3,(H,30,32)/t26-,27-/m0/s1
InChIKeyQBGVLEIHDSNIRA-SVBPBHIXSA-N
MW498.79 g/mol
LogP7.45
Rot. Bonds20

About tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate (PubChem CID 162670011) has the molecular formula C29H58N2O4 and a molecular weight of 498.79 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate
PubChem CID162670011
Molecular FormulaC29H58N2O4
Molecular Weight498.79 g/mol
Exact Mass498.44
IUPAC Nametert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34-25-33-5)26(24-31-22-19-17-20-23-31)30-28(32)35-29(2,3)4/h26-27H,6-25H2,1-5H3,(H,30,32)/t26-,27-/m0/s1
InChIKeyQBGVLEIHDSNIRA-SVBPBHIXSA-N
XLogP7.45
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 101375813
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(E,2S,3R)-1-hydroxy-3-(methoxymethoxy)octadec-4-en-2-yl]carbamate
CID 44551220
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
tert-butyl N-[(2S)-4-methyl-1-piperidin-1-ylpentan-2-yl]carbamate
CID 11832975
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
tert-butyl N-decan-5-ylcarbamate
CID 174754300
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate (CID 162670011) is tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](OCOC)[C@H](CN1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate?
The InChIKey is QBGVLEIHDSNIRA-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H58N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-18-21-27(34-25-33-5)26(24-31-22-19-17-20-23-31)30-28(32)35-29(2,3)4/h26-27H,6-25H2,1-5H3,(H,30,32)/t26-,27-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate has a molecular weight of 498.79 g/mol, XLogP of 7.45, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(methoxymethoxy)-1-piperidin-1-ylheptadecan-2-yl]carbamate is sourced from PubChem (CID 162670011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).