tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C16H26N2O5 — CID 42544012

IUPACtert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-7-5-12(6-8-17)18-10-11(9-13(18)19)14(20)22-4/h11-12H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyHDJKYBGHNCMEQO-NSHDSACASA-N
MW326.39 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 42544012) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID42544012
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-7-5-12(6-8-17)18-10-11(9-13(18)19)14(20)22-4/h11-12H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyHDJKYBGHNCMEQO-NSHDSACASA-N
XLogP1.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-5-oxo-3-pyrrolidinecarboxylic acid
CID 18526034
1-Tert-butyl 3-methyl 2-methylpyrrolidine-1,3-dicarboxylate
CID 112756394
1-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690412
Tert-butyl 4-fluoro-4-[(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168692887
Methyl 5-oxo-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 20556288
Methyl 1-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate
CID 20556296
1-(1-Methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 42656792
1-[2-Iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 68982495
5-Oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 117005567
(2S,3S)-1-tert-Butyl 3-methyl 2-methylpyrrolidine-1,3-dicarboxylate
CID 121248021
1-O-tert-butyl 3-O-methyl (2R,3S)-2-methylpyrrolidine-1,3-dicarboxylate
CID 124709026
(2R,3R)-1-tert-Butyl 3-methyl 2-methylpyrrolidine-1,3-dicarboxylate
CID 124709028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 42544012) is tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is COC(=O)[C@H]1CC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HDJKYBGHNCMEQO-NSHDSACASA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(21)17-7-5-12(6-8-17)18-10-11(9-13(18)19)14(20)22-4/h11-12H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4S)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 42544012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).