tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate

C17H30N4O2 — CID 99630915

IUPACtert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1c(CN[C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)cnn1C
InChIInChI=1S/C17H30N4O2/c1-12-13(11-19-21(12)5)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h11,14-15,18H,6-10H2,1-5H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyYZRVJEKHEANQNJ-GJZGRUSLSA-N
MW322.45 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate

tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate (PubChem CID 99630915) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
PubChem CID99630915
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
SMILESCc1c(CN[C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)cnn1C
InChIInChI=1S/C17H30N4O2/c1-12-13(11-19-21(12)5)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h11,14-15,18H,6-10H2,1-5H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyYZRVJEKHEANQNJ-GJZGRUSLSA-N
XLogP2.65
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 103720141
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclohexyl]carbamate
CID 72544342
4-tert-butyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]cycloheptan-1-amine
CID 103859312
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103720143
tert-butyl N-[3-[(5-bromothiophen-2-yl)methylamino]cyclohexyl]carbamate
CID 103720142
tert-butyl N-[4-[[(3-ethylcyclopentyl)amino]methyl]-1-methylpyrazol-5-yl]carbamate
CID 107256328
tert-butyl N-[3-(2-piperidin-1-ylethylamino)cyclohexyl]carbamate
CID 103720174
tert-butyl N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851551
tert-butyl N-[3-[(2-methoxyphenyl)methylamino]cyclopentyl]carbamate
CID 103719601
tert-butyl N-[3-[(1-methylpyrrolidin-2-yl)methylamino]cyclohexyl]carbamate
CID 106024119
tert-butyl N-[(1S,3S)-3-(2-methylpropanoylamino)cyclohexyl]carbamate
CID 99581442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate (CID 99630915) is tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate is Cc1c(CN[C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)cnn1C.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate?
The InChIKey is YZRVJEKHEANQNJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-13(11-19-21(12)5)10-18-14-7-6-8-15(9-14)20-16(22)23-17(2,3)4/h11,14-15,18H,6-10H2,1-5H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 99630915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).