tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate

C19H33N5O3 — CID 87007419

IUPACtert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate
SMILESCn1nccc1CNC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C19H33N5O3/c1-18(2,3)27-17(26)23-19(10-7-5-6-8-11-19)14-21-16(25)20-13-15-9-12-22-24(15)4/h9,12H,5-8,10-11,13-14H2,1-4H3,(H,23,26)(H2,20,21,25)
InChIKeyGLCGBEWFRWOUEF-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate (PubChem CID 87007419) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate
PubChem CID87007419
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Nametert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate
SMILESCn1nccc1CNC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1
InChIInChI=1S/C19H33N5O3/c1-18(2,3)27-17(26)23-19(10-7-5-6-8-11-19)14-21-16(25)20-13-15-9-12-22-24(15)4/h9,12H,5-8,10-11,13-14H2,1-4H3,(H,23,26)(H2,20,21,25)
InChIKeyGLCGBEWFRWOUEF-UHFFFAOYSA-N
XLogP2.84
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate (CID 87007419) is tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate is Cn1nccc1CNC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate?
The InChIKey is GLCGBEWFRWOUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-18(2,3)27-17(26)23-19(10-7-5-6-8-11-19)14-21-16(25)20-13-15-9-12-22-24(15)4/h9,12H,5-8,10-11,13-14H2,1-4H3,(H,23,26)(H2,20,21,25).
What are the key properties of tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate has a molecular weight of 379.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2-methylpyrazol-3-yl)methylcarbamoylamino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 87007419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).