(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid

C14H26N2O5 — CID 175604221

IUPAC(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)21-13(19)15-6-9-20-10-8-16-7-4-5-11(16)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyCBESJNHOYGKZPX-NSHDSACASA-N
MW302.37 g/mol
LogP1.08
Rot. Bonds7

About (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 175604221) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID175604221
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCOCCN1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H26N2O5/c1-14(2,3)21-13(19)15-6-9-20-10-8-16-7-4-5-11(16)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyCBESJNHOYGKZPX-NSHDSACASA-N
XLogP1.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 14482400
tert-butyl (2R)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2-carboxylate
CID 80709141
tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
CID 81003157
1-(2-propoxyethyl)azepane-2-carboxylic acid
CID 106454718
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 158666414
3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid
CID 170919495
tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
CID 169093880
(2S)-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolidine-2-carboxylic acid
CID 67784433
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 175604221) is (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCCOCCN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CBESJNHOYGKZPX-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(2,3)21-13(19)15-6-9-20-10-8-16-7-4-5-11(16)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175604221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).