tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate

C17H32N4O2 — CID 107250458

IUPACtert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cnn(C(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O2/c1-8-14(20-15(22)23-17(5,6)7)11-18-9-13-10-19-21(12-13)16(2,3)4/h10,12,14,18H,8-9,11H2,1-7H3,(H,20,22)
InChIKeyXIUNLQPZZVSUBC-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate (PubChem CID 107250458) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
PubChem CID107250458
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Nametert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1cnn(C(C)(C)C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N4O2/c1-8-14(20-15(22)23-17(5,6)7)11-18-9-13-10-19-21(12-13)16(2,3)4/h10,12,14,18H,8-9,11H2,1-7H3,(H,20,22)
InChIKeyXIUNLQPZZVSUBC-UHFFFAOYSA-N
XLogP3.03
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(1-tert-butylpyrazol-4-yl)methylamino]butyl]carbamate
CID 107251113
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[1-[(1-methylpyrrol-2-yl)methylamino]butan-2-yl]carbamate
CID 107250372
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[1-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]butan-2-yl]carbamate
CID 107250486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate (CID 107250458) is tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate is CCC(CNCc1cnn(C(C)(C)C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate?
The InChIKey is XIUNLQPZZVSUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-8-14(20-15(22)23-17(5,6)7)11-18-9-13-10-19-21(12-13)16(2,3)4/h10,12,14,18H,8-9,11H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate has a molecular weight of 324.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-tert-butylpyrazol-4-yl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).