tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate

C16H31N3O4 — CID 118227156

IUPACtert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)17-11-8-7-9-12(10-11)18-19-14(21)23-16(4,5)6/h11-12,18H,7-10H2,1-6H3,(H,17,20)(H,19,21)/t11?,12-/m1/s1
InChIKeyYPMFTTHMUZTBKK-PIJUOVFKSA-N
MW329.44 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate

tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate (PubChem CID 118227156) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
PubChem CID118227156
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@@H]1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)17-11-8-7-9-12(10-11)18-19-14(21)23-16(4,5)6/h11-12,18H,7-10H2,1-6H3,(H,17,20)(H,19,21)/t11?,12-/m1/s1
InChIKeyYPMFTTHMUZTBKK-PIJUOVFKSA-N
XLogP2.85
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
[[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]carbamic acid
CID 150881139
tert-butyl N-(cyclododecylamino)carbamate
CID 107236860
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442
tert-butyl N-[(1R,3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]cyclohexyl]carbamate
CID 129446084
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-(cycloheptylamino)cyclopentyl]carbamate
CID 79461407
tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
ethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]cyclohexane-1-carboxylate
CID 107236708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate (CID 118227156) is tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate is CC(C)(C)OC(=O)NN[C@@H]1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate?
The InChIKey is YPMFTTHMUZTBKK-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-15(2,3)22-13(20)17-11-8-7-9-12(10-11)18-19-14(21)23-16(4,5)6/h11-12,18H,7-10H2,1-6H3,(H,17,20)(H,19,21)/t11?,12-/m1/s1.
What are the key properties of tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate?
tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate has a molecular weight of 329.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]carbamate is sourced from PubChem (CID 118227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).