methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate

C17H30N2O4 — CID 163669024

IUPACmethyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C(C)(C)C)C1CCOCC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)13-6-5-9-19(13)15(20)14(18-16(21)22-4)12-7-10-23-11-8-12/h12-14H,5-11H2,1-4H3,(H,18,21)/t13?,14-/m0/s1
InChIKeyJAXJMQZAJRXEDP-KZUDCZAMSA-N
MW326.44 g/mol
LogP2.17
Rot. Bonds3

About methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 163669024) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID163669024
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Namemethyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1C(C)(C)C)C1CCOCC1
InChIInChI=1S/C17H30N2O4/c1-17(2,3)13-6-5-9-19(13)15(20)14(18-16(21)22-4)12-7-10-23-11-8-12/h12-14H,5-11H2,1-4H3,(H,18,21)/t13?,14-/m0/s1
InChIKeyJAXJMQZAJRXEDP-KZUDCZAMSA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 90196570
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
methyl N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 67612069
methyl N-[2-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 77194666
methyl N-[2-amino-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123481327
methyl N-[(1R)-3-methyl-1-(oxan-4-yl)-2-oxobutyl]carbamate
CID 59470809
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
CID 123667070
methyl N-[(1S)-2-[(2S)-2-[5-chloro-4-[4-[4-[5-chloro-2-[(2S)-1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 139299193
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
methyl N-[(1S)-1-cyclopropyl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 126658283

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 163669024) is methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C(C)(C)C)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is JAXJMQZAJRXEDP-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-17(2,3)13-6-5-9-19(13)15(20)14(18-16(21)22-4)12-7-10-23-11-8-12/h12-14H,5-11H2,1-4H3,(H,18,21)/t13?,14-/m0/s1.
What are the key properties of methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 326.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 163669024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).