tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate

C14H26N2O7 — CID 42602853

IUPACtert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C14H26N2O7/c1-13(2,3)23-12(21)16-5-4-15-11(20)14(22)6-8(17)10(19)9(18)7-14/h8-10,17-19,22H,4-7H2,1-3H3,(H,15,20)(H,16,21)/t8-,9-,10?,14?/m1/s1
InChIKeyYQONAVIMHHUJNX-QYAGFVFKSA-N
MW334.37 g/mol
LogP-1.77
Rot. Bonds4

About tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate (PubChem CID 42602853) has the molecular formula C14H26N2O7 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate
PubChem CID42602853
Molecular FormulaC14H26N2O7
Molecular Weight334.37 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C14H26N2O7/c1-13(2,3)23-12(21)16-5-4-15-11(20)14(22)6-8(17)10(19)9(18)7-14/h8-10,17-19,22H,4-7H2,1-3H3,(H,15,20)(H,16,21)/t8-,9-,10?,14?/m1/s1
InChIKeyYQONAVIMHHUJNX-QYAGFVFKSA-N
XLogP-1.77
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[(1R,2R)-2-hydroxycyclobutyl]amino]ethyl]carbamate
CID 130649334
tert-butyl N-[2-[(2-methylcyclohexyl)methylamino]ethyl]carbamate
CID 112688812
tert-butyl N-[2-(2-oxaspiro[3.3]heptan-6-ylamino)ethyl]carbamate
CID 170628776
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
CID 107241432
tert-butyl N-[[1-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl]carbamate
CID 167737736
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
CID 165117112
CID 165117112
tert-butyl N-[2-(methylamino)ethyl]carbamate;molecular hydrogen
CID 144504271
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
2-(aminomethyl)cyclohexan-1-ol;tert-butyl N-(2-hydroxyethyl)carbamate
CID 135203827
tert-butyl N-[2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)amino]ethyl]carbamate
CID 139428642
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate (CID 42602853) is tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate?
The InChIKey is YQONAVIMHHUJNX-QYAGFVFKSA-N. The full InChI is InChI=1S/C14H26N2O7/c1-13(2,3)23-12(21)16-5-4-15-11(20)14(22)6-8(17)10(19)9(18)7-14/h8-10,17-19,22H,4-7H2,1-3H3,(H,15,20)(H,16,21)/t8-,9-,10?,14?/m1/s1.
What are the key properties of tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate has a molecular weight of 334.37 g/mol, XLogP of -1.77, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 42602853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).