tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate

C34H64N2O7 — CID 159726518

IUPACtert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate
SMILESC=CO[C@H]1CCCC[C@H]1CC[C@@H](C)NC(=O)OC(C)(C)C.C[C@H](CC[C@@H]1CCCC[C@@H]1OCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO4.C17H31NO3/c1-13(18-16(20)22-17(2,3)4)9-10-14-7-5-6-8-15(14)21-12-11-19;1-6-20-15-10-8-7-9-14(15)12-11-13(2)18-16(19)21-17(3,4)5/h13-15,19H,5-12H2,1-4H3,(H,18,20);6,13-15H,1,7-12H2,2-5H3,(H,18,19)/t2*13-,14+,15+/m11/s1
InChIKeyNARXERQXAOXSKG-UJMBWUOASA-N
MW612.89 g/mol
LogP7.65
Rot. Bonds13

About tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate (PubChem CID 159726518) has the molecular formula C34H64N2O7 and a molecular weight of 612.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate
PubChem CID159726518
Molecular FormulaC34H64N2O7
Molecular Weight612.89 g/mol
Exact Mass612.47
IUPAC Nametert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate
SMILESC=CO[C@H]1CCCC[C@H]1CC[C@@H](C)NC(=O)OC(C)(C)C.C[C@H](CC[C@@H]1CCCC[C@@H]1OCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO4.C17H31NO3/c1-13(18-16(20)22-17(2,3)4)9-10-14-7-5-6-8-15(14)21-12-11-19;1-6-20-15-10-8-7-9-14(15)12-11-13(2)18-16(19)21-17(3,4)5/h13-15,19H,5-12H2,1-4H3,(H,18,20);6,13-15H,1,7-12H2,2-5H3,(H,18,19)/t2*13-,14+,15+/m11/s1
InChIKeyNARXERQXAOXSKG-UJMBWUOASA-N
XLogP7.65
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate
CID 58242210
tert-butyl N-[3-(2-ethenoxycyclohexyl)propyl]carbamate
CID 76712693
tert-butyl N-[1-[1-(2-methylpropyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981096
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
tert-butyl N-(1-cyclohexyl-4-hydroxypentan-3-yl)carbamate
CID 68758091
2-hydroxyethyl [2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cycloheptyl] carbonate
CID 123999633
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
tert-butyl N-[1-(1-propylpiperidin-3-yl)propan-2-yl]carbamate
CID 83982889
tert-butyl N-[(2S)-4-[(2R,5R)-5-hydroxyoxan-2-yl]butan-2-yl]carbamate
CID 122497575
tert-butyl N-[(2R,4S)-4-fluoro-5-hydroxypentan-2-yl]carbamate
CID 172915809
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate (CID 159726518) is tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate is C=CO[C@H]1CCCC[C@H]1CC[C@@H](C)NC(=O)OC(C)(C)C.C[C@H](CC[C@@H]1CCCC[C@@H]1OCCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate?
The InChIKey is NARXERQXAOXSKG-UJMBWUOASA-N. The full InChI is InChI=1S/C17H33NO4.C17H31NO3/c1-13(18-16(20)22-17(2,3)4)9-10-14-7-5-6-8-15(14)21-12-11-19;1-6-20-15-10-8-7-9-14(15)12-11-13(2)18-16(19)21-17(3,4)5/h13-15,19H,5-12H2,1-4H3,(H,18,20);6,13-15H,1,7-12H2,2-5H3,(H,18,19)/t2*13-,14+,15+/m11/s1.
What are the key properties of tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate has a molecular weight of 612.89 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[(1S,2S)-2-ethenoxycyclohexyl]butan-2-yl]carbamate;tert-butyl N-[(2R)-4-[(1S,2S)-2-(2-hydroxyethoxy)cyclohexyl]butan-2-yl]carbamate is sourced from PubChem (CID 159726518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).