[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid

C18H26N4O3 — CID 67265268

IUPAC[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid
SMILESC[C@@H](COc1ccc(N)cc1-c1ccnn1C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-12(22(17(23)24)18(2,3)4)11-25-16-7-6-13(19)10-14(16)15-8-9-20-21(15)5/h6-10,12H,11,19H2,1-5H3,(H,23,24)/t12-/m0/s1
InChIKeySNUCFOZJFKOTQS-LBPRGKRZSA-N
MW346.43 g/mol
LogP3.22
Rot. Bonds5

About [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid

[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid (PubChem CID 67265268) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid
PubChem CID67265268
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid
SMILESC[C@@H](COc1ccc(N)cc1-c1ccnn1C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C18H26N4O3/c1-12(22(17(23)24)18(2,3)4)11-25-16-7-6-13(19)10-14(16)15-8-9-20-21(15)5/h6-10,12H,11,19H2,1-5H3,(H,23,24)/t12-/m0/s1
InChIKeySNUCFOZJFKOTQS-LBPRGKRZSA-N
XLogP3.22
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid (CID 67265268) is [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid is C[C@@H](COc1ccc(N)cc1-c1ccnn1C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid?
The InChIKey is SNUCFOZJFKOTQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(22(17(23)24)18(2,3)4)11-25-16-7-6-13(19)10-14(16)15-8-9-20-21(15)5/h6-10,12H,11,19H2,1-5H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid?
[(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid has a molecular weight of 346.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-amino-2-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67265268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).