(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H29NO5 — CID 15222293

IUPAC(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyKHOIOJHEBUTMMD-KBPBESRZSA-N
MW327.42 g/mol
LogP3.05
Rot. Bonds4

About (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 15222293) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID15222293
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyKHOIOJHEBUTMMD-KBPBESRZSA-N
XLogP3.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 15222293) is (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KHOIOJHEBUTMMD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29NO5/c1-17(2,3)23-16(21)18-10-13(9-14(18)15(19)20)22-11-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclohexylmethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15222293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).