(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate

C20H23N3O6 — CID 175885219

IUPAC(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCOC1CC(OC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H23N3O6/c1-28-13-7-14(8-13)29-20(27)21-9-11-2-3-12-10-23(19(26)15(12)6-11)16-4-5-17(24)22-18(16)25/h2-3,6,13-14,16H,4-5,7-10H2,1H3,(H,21,27)(H,22,24,25)/t13?,14?,16-/m0/s1
InChIKeyBAOJZFAIVOCGOM-XUJLQICISA-N
MW401.42 g/mol
LogP0.85
Rot. Bonds5

About (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate

(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate (PubChem CID 175885219) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate.

Molecular Properties

Compound Name(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
PubChem CID175885219
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
SMILESCOC1CC(OC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C20H23N3O6/c1-28-13-7-14(8-13)29-20(27)21-9-11-2-3-12-10-23(19(26)15(12)6-11)16-4-5-17(24)22-18(16)25/h2-3,6,13-14,16H,4-5,7-10H2,1H3,(H,21,27)(H,22,24,25)/t13?,14?,16-/m0/s1
InChIKeyBAOJZFAIVOCGOM-XUJLQICISA-N
XLogP0.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170268583
[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 167850420
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
CID 167986460
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298
[5-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-2-yl]methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176718096
N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-4-oxo-1H-pyridine-3-carboxamide
CID 166425784
3-[5-[[(3-amino-2,2,4,4-tetramethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718424
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739168
1,3-benzothiazol-2-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717831
4,5,6,7-tetrahydro-2,1-benzoxazol-3-ylmethyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717914
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917

Frequently Asked Questions

What is the IUPAC name of (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The IUPAC name of (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate (CID 175885219) is (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate.
What is the SMILES notation for (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The canonical SMILES for (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate is COC1CC(OC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
The InChIKey is BAOJZFAIVOCGOM-XUJLQICISA-N. The full InChI is InChI=1S/C20H23N3O6/c1-28-13-7-14(8-13)29-20(27)21-9-11-2-3-12-10-23(19(26)15(12)6-11)16-4-5-17(24)22-18(16)25/h2-3,6,13-14,16H,4-5,7-10H2,1H3,(H,21,27)(H,22,24,25)/t13?,14?,16-/m0/s1.
What are the key properties of (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate?
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate is sourced from PubChem (CID 175885219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).