tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate

C19H26ClN3O3 — CID 131744130

IUPACtert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate
SMILESCc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O)ccc(C#N)c1Cl
InChIInChI=1S/C19H26ClN3O3/c1-12-14(8-7-13(10-21)16(12)20)22-11-19(9-5-6-15(19)24)23-17(25)26-18(2,3)4/h7-8,15,22,24H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyOXHDPTHDILMLDY-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate

tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate (PubChem CID 131744130) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate
PubChem CID131744130
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Nametert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate
SMILESCc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O)ccc(C#N)c1Cl
InChIInChI=1S/C19H26ClN3O3/c1-12-14(8-7-13(10-21)16(12)20)22-11-19(9-5-6-15(19)24)23-17(25)26-18(2,3)4/h7-8,15,22,24H,5-6,9,11H2,1-4H3,(H,23,25)
InChIKeyOXHDPTHDILMLDY-UHFFFAOYSA-N
XLogP3.74
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.74
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-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate (CID 131744130) is tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate is Cc1c(NCC2(NC(=O)OC(C)(C)C)CCCC2O)ccc(C#N)c1Cl.
What is the InChIKey of tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate?
The InChIKey is OXHDPTHDILMLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-12-14(8-7-13(10-21)16(12)20)22-11-19(9-5-6-15(19)24)23-17(25)26-18(2,3)4/h7-8,15,22,24H,5-6,9,11H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate?
tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate has a molecular weight of 379.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 131744130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).