tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate

C20H28F2N2O6 — CID 140611133

IUPACtert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](O)C2(NC(=O)OC(C)(C)C)CC(F)(F)C2)c(OC)c1
InChIInChI=1S/C20H28F2N2O6/c1-18(2,3)30-17(27)24-19(10-20(21,22)11-19)15(25)16(26)23-9-12-6-7-13(28-4)8-14(12)29-5/h6-8,15,25H,9-11H2,1-5H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyIBFQLLAHNAENGU-OAHLLOKOSA-N
MW430.45 g/mol
LogP2.37
Rot. Bonds7

About tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate

tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate (PubChem CID 140611133) has the molecular formula C20H28F2N2O6 and a molecular weight of 430.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate
PubChem CID140611133
Molecular FormulaC20H28F2N2O6
Molecular Weight430.45 g/mol
Exact Mass430.19
IUPAC Nametert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate
SMILESCOc1ccc(CNC(=O)[C@@H](O)C2(NC(=O)OC(C)(C)C)CC(F)(F)C2)c(OC)c1
InChIInChI=1S/C20H28F2N2O6/c1-18(2,3)30-17(27)24-19(10-20(21,22)11-19)15(25)16(26)23-9-12-6-7-13(28-4)8-14(12)29-5/h6-8,15,25H,9-11H2,1-5H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyIBFQLLAHNAENGU-OAHLLOKOSA-N
XLogP2.37
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 92864173
tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110607072
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 129244426
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
(2,4-dimethoxyphenyl)methylurea
CID 53362457
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
3-[(2,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66164937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate (CID 140611133) is tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate is COc1ccc(CNC(=O)[C@@H](O)C2(NC(=O)OC(C)(C)C)CC(F)(F)C2)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate?
The InChIKey is IBFQLLAHNAENGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28F2N2O6/c1-18(2,3)30-17(27)24-19(10-20(21,22)11-19)15(25)16(26)23-9-12-6-7-13(28-4)8-14(12)29-5/h6-8,15,25H,9-11H2,1-5H3,(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate?
tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate has a molecular weight of 430.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1S)-2-[(2,4-dimethoxyphenyl)methylamino]-1-hydroxy-2-oxoethyl]-3,3-difluorocyclobutyl]carbamate is sourced from PubChem (CID 140611133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).