azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid

C18H28N2O5 — CID 135322720

IUPACazane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)O)C1.N
InChIInChI=1S/C18H25NO5.H3N/c1-17(2,3)24-16(22)19-10-9-18(12-19,15(20)21)13-23-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,20,21);1H3/t18-;/m1./s1
InChIKeyVRUQBFHEBYGHRU-GMUIIQOCSA-N
MW352.43 g/mol
LogP3.08
Rot. Bonds5

About azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid

azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 135322720) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nameazane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID135322720
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nameazane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)O)C1.N
InChIInChI=1S/C18H25NO5.H3N/c1-17(2,3)24-16(22)19-10-9-18(12-19,15(20)21)13-23-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,20,21);1H3/t18-;/m1./s1
InChIKeyVRUQBFHEBYGHRU-GMUIIQOCSA-N
XLogP3.08
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040

Frequently Asked Questions

What is the IUPAC name of azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid (CID 135322720) is azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)O)C1.N.
What is the InChIKey of azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VRUQBFHEBYGHRU-GMUIIQOCSA-N. The full InChI is InChI=1S/C18H25NO5.H3N/c1-17(2,3)24-16(22)19-10-9-18(12-19,15(20)21)13-23-11-14-7-5-4-6-8-14;/h4-8H,9-13H2,1-3H3,(H,20,21);1H3/t18-;/m1./s1.
What are the key properties of azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid?
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135322720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).