tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate

C15H25N5O3 — CID 94639619

IUPACtert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)Cn1cncn1
InChIInChI=1S/C15H25N5O3/c1-15(2,3)23-14(22)19-12-7-5-4-6-11(12)18-13(21)8-20-10-16-9-17-20/h9-12H,4-8H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyLVXOYKGCCHOBOA-RYUDHWBXSA-N
MW323.40 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate (PubChem CID 94639619) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate
PubChem CID94639619
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Nametert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)Cn1cncn1
InChIInChI=1S/C15H25N5O3/c1-15(2,3)23-14(22)19-12-7-5-4-6-11(12)18-13(21)8-20-10-16-9-17-20/h9-12H,4-8H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1
InChIKeyLVXOYKGCCHOBOA-RYUDHWBXSA-N
XLogP1.23
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
tert-butyl N-[(1S,2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 99604197
tert-butyl N-[1-(1,2,4-triazol-1-ylmethyl)cyclopentyl]carbamate
CID 69361618
1-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 83213984
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
CID 71886712
tert-butyl N-[2-(cyclopropylmethylamino)cycloheptyl]carbamate
CID 103082520
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]acetic acid
CID 21251921
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate (CID 94639619) is tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)Cn1cncn1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate?
The InChIKey is LVXOYKGCCHOBOA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-15(2,3)23-14(22)19-12-7-5-4-6-11(12)18-13(21)8-20-10-16-9-17-20/h9-12H,4-8H2,1-3H3,(H,18,21)(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate has a molecular weight of 323.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 94639619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).