tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate

C19H30N2O4 — CID 90273225

IUPACtert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
SMILESCOc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-16-8-6-5-7-15(16)20-12-13-11-14(24-4)9-10-17(13)22/h9-11,15-16,20,22H,5-8,12H2,1-4H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyLCHHXRRMVUIUOV-HZPDHXFCSA-N
MW350.46 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate (PubChem CID 90273225) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
PubChem CID90273225
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate
SMILESCOc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-16-8-6-5-7-15(16)20-12-13-11-14(24-4)9-10-17(13)22/h9-11,15-16,20,22H,5-8,12H2,1-4H3,(H,21,23)/t15-,16-/m1/s1
InChIKeyLCHHXRRMVUIUOV-HZPDHXFCSA-N
XLogP3.33
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 104844649
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[(4-propan-2-yloxyphenyl)methylamino]cyclopentyl]carbamate
CID 113351520
tert-butyl N-[1-[(2-hydroxy-5-methoxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250677
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246
tert-butyl N-[(1R,2R)-2-(pyridin-2-ylmethylamino)cyclohexyl]carbamate
CID 68899041
tert-butyl N-[(1R,2S)-2-[[6-methoxy-2-[(4-methoxyphenyl)methylamino]quinazolin-4-yl]amino]cyclohexyl]carbamate
CID 69022148
tert-butyl N-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]cyclopentyl]carbamate
CID 107243708
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-4-methoxyphenol
CID 43694220
tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
CID 103082543
tert-butyl N-[2-[(5-methylthiophen-2-yl)methylamino]cyclopentyl]carbamate
CID 103917367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate (CID 90273225) is tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate is COc1ccc(O)c(CN[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is LCHHXRRMVUIUOV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-16-8-6-5-7-15(16)20-12-13-11-14(24-4)9-10-17(13)22/h9-11,15-16,20,22H,5-8,12H2,1-4H3,(H,21,23)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[(2-hydroxy-5-methoxyphenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 90273225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).