tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C15H26N2O6 — CID 10616412

IUPACtert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C15H26N2O6/c1-9(18)11(13(20)22-5)16-12(19)10-7-6-8-17(10)14(21)23-15(2,3)4/h9-11,18H,6-8H2,1-5H3,(H,16,19)/t9-,10+,11+/m1/s1
InChIKeyVXQRACXRBPDINV-VWYCJHECSA-N
MW330.38 g/mol
LogP0.42
Rot. Bonds4

About tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 10616412) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID10616412
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C15H26N2O6/c1-9(18)11(13(20)22-5)16-12(19)10-7-6-8-17(10)14(21)23-15(2,3)4/h9-11,18H,6-8H2,1-5H3,(H,16,19)/t9-,10+,11+/m1/s1
InChIKeyVXQRACXRBPDINV-VWYCJHECSA-N
XLogP0.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

Proline Serine dipeptide
CID 18218236
(2S)-3-hydroxy-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
CID 10198309
Prolyl-serine
CID 7408258
(2R)-3-hydroxy-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
CID 166632019
1-Boc-2-(2-methoxy-2-oxoethylcarbamoyl)pyrrolidine
CID 292449
(2R)-3-hydroxy-2-[[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
CID 166628854
(2R)-3-hydroxy-2-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
CID 166632395
(2S)-3-hydroxy-2-[[(2R,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoic acid
CID 166633128
Thr-Pro
CID 9834371
Prolylthreonine
CID 18218237
3-Hydroxy-2-[(pyrrolidinium-2-ylcarbonyl)amino]propanoate
CID 44369242
Carbamic acid, (2-(2-formyl-1-pyrrolidinyl)-1-(hydroxymethyl)-2-oxoethyl)-, 1,1-dimethylethyl ester, (S-(R*,R*))-
CID 3063137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 10616412) is tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VXQRACXRBPDINV-VWYCJHECSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-9(18)11(13(20)22-5)16-12(19)10-7-6-8-17(10)14(21)23-15(2,3)4/h9-11,18H,6-8H2,1-5H3,(H,16,19)/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10616412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).