tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate

C17H27N3O3 — CID 107239722

IUPACtert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC2CCC(N)C2)c1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-14-8-7-13(22-4)10-15(14)19-12-6-5-11(18)9-12/h7-8,10-12,19H,5-6,9,18H2,1-4H3,(H,20,21)
InChIKeyPMQOOVAIYQHMRQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate

tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate (PubChem CID 107239722) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate
PubChem CID107239722
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)OC(C)(C)C)c(NC2CCC(N)C2)c1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-14-8-7-13(22-4)10-15(14)19-12-6-5-11(18)9-12/h7-8,10-12,19H,5-6,9,18H2,1-4H3,(H,20,21)
InChIKeyPMQOOVAIYQHMRQ-UHFFFAOYSA-N
XLogP3.33
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate (CID 107239722) is tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate is COc1ccc(NC(=O)OC(C)(C)C)c(NC2CCC(N)C2)c1.
What is the InChIKey of tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate?
The InChIKey is PMQOOVAIYQHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-14-8-7-13(22-4)10-15(14)19-12-6-5-11(18)9-12/h7-8,10-12,19H,5-6,9,18H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate?
tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-aminocyclopentyl)amino]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 107239722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).