2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate

C11H18NO4- — CID 35549272

IUPAC2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)[O-])C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeySKEXQIJIXQSFRX-QMMMGPOBSA-M
MW228.27 g/mol
LogP0.38
Rot. Bonds2

About 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate

2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate (PubChem CID 35549272) has the molecular formula C11H18NO4- and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
PubChem CID35549272
Molecular FormulaC11H18NO4-
Molecular Weight228.27 g/mol
Exact Mass228.12
IUPAC Name2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CC(=O)[O-])C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeySKEXQIJIXQSFRX-QMMMGPOBSA-M
XLogP0.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 3-[(3E)-3-hydroxyimino-2-oxopropyl]pyrrolidine-1-carboxylate
CID 172987938
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate?
The IUPAC name of 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate (CID 35549272) is 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)[O-])C1.
What is the InChIKey of 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate?
The InChIKey is SKEXQIJIXQSFRX-QMMMGPOBSA-M. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1.
What are the key properties of 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate?
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate has a molecular weight of 228.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 35549272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).