tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate

C20H34N4O3 — CID 71886712

IUPACtert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)24-13-14(12-21-24)17(25)22-15-10-8-7-9-11-16(15)23-18(26)27-20(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,22,25)(H,23,26)/t15-,16-/m1/s1
InChIKeyJFKZSEZIRJCZQN-HZPDHXFCSA-N
MW378.52 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate

tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate (PubChem CID 71886712) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
PubChem CID71886712
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C20H34N4O3/c1-19(2,3)24-13-14(12-21-24)17(25)22-15-10-8-7-9-11-16(15)23-18(26)27-20(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,22,25)(H,23,26)/t15-,16-/m1/s1
InChIKeyJFKZSEZIRJCZQN-HZPDHXFCSA-N
XLogP3.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-1-tert-butylpyrazole-4-carboxamide;hydrochloride
CID 119600768
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
CID 71886715
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]cyclopentyl]carbamate
CID 104844685
tert-butyl N-[(1S)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]cyclopentyl]carbamate
CID 142943619
tert-butyl N-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
tert-butyl N-[(1S,2S)-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]cyclohexyl]carbamate
CID 94639619
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate (CID 71886712) is tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1NC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate?
The InChIKey is JFKZSEZIRJCZQN-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-19(2,3)24-13-14(12-21-24)17(25)22-15-10-8-7-9-11-16(15)23-18(26)27-20(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,22,25)(H,23,26)/t15-,16-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate?
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate is sourced from PubChem (CID 71886712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).