1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid

C16H26N2O5 — CID 947573

IUPAC1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)18-8-4-5-12(18)13(19)17-9-6-11(7-10-17)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyRDAQBVAZAMAEFV-LBPRGKRZSA-N
MW326.39 g/mol
LogP1.71
Rot. Bonds2

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

1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 947573) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID947573
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)18-8-4-5-12(18)13(19)17-9-6-11(7-10-17)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyRDAQBVAZAMAEFV-LBPRGKRZSA-N
XLogP1.71
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(1-(tert-butoxycarbonyl)piperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 663178
1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid
CID 2018970
(R)-1-(1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 664954
trans-(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 138978074
1-[(2R)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
CID 165754051
1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid
CID 165928195
(S)-1-(1-(tert-Butoxycarbonyl)pyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 4202826
1-(2-{[(Tert-butoxy)carbonyl]amino}-4-methylpentanoyl)piperidine-4-carboxylic acid
CID 4317360
N-({1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidin-4-yl}carbonyl)-L-valine
CID 7088039
Boc-DL-N(Me)Val-DL-Pro-OH
CID 18943989
2-[1-[1-(2-Methylpropanoyl)pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
CID 20737910
1-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-4-carboxylic acid
CID 22646459

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid (CID 947573) is 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is RDAQBVAZAMAEFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-16(2,3)23-15(22)18-8-4-5-12(18)13(19)17-9-6-11(7-10-17)14(20)21/h11-12H,4-10H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid?
1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).