tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate

C17H29N3O3 — CID 106508210

IUPACtert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate
SMILESCn1cc(CC(CO)(CNC(=O)OC(C)(C)C)CC2CC2)cn1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)23-15(22)18-11-17(12-21,7-13-5-6-13)8-14-9-19-20(4)10-14/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,18,22)
InChIKeyYWZPXNVWZADKKU-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.27
Rot. Bonds7

About tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate

tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate (PubChem CID 106508210) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate
PubChem CID106508210
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate
SMILESCn1cc(CC(CO)(CNC(=O)OC(C)(C)C)CC2CC2)cn1
InChIInChI=1S/C17H29N3O3/c1-16(2,3)23-15(22)18-11-17(12-21,7-13-5-6-13)8-14-9-19-20(4)10-14/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,18,22)
InChIKeyYWZPXNVWZADKKU-UHFFFAOYSA-N
XLogP2.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate (CID 106508210) is tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate is Cn1cc(CC(CO)(CNC(=O)OC(C)(C)C)CC2CC2)cn1.
What is the InChIKey of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate?
The InChIKey is YWZPXNVWZADKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-16(2,3)23-15(22)18-11-17(12-21,7-13-5-6-13)8-14-9-19-20(4)10-14/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate?
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)propyl]carbamate is sourced from PubChem (CID 106508210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).