(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid

C14H22N2O5 — CID 156867578

IUPAC(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid
SMILESC=CC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N2O5/c1-5-11(17)15-10-6-9(12(18)19)7-16(8-10)13(20)21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyJPKROVAJFWBYRM-ZJUUUORDSA-N
MW298.34 g/mol
LogP1.00
Rot. Bonds3

About (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid

(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid (PubChem CID 156867578) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid
PubChem CID156867578
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid
SMILESC=CC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22N2O5/c1-5-11(17)15-10-6-9(12(18)19)7-16(8-10)13(20)21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1
InChIKeyJPKROVAJFWBYRM-ZJUUUORDSA-N
XLogP1.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-Butoxycarbonylamino-piperidine-3-carboxylic acid
CID 57870317
(3R,5S)-5-(ethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59625558
(3S)-4-[(5R)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66969250
(3S)-4-[(5S)-5-methyl-2-oxopiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66969288
(3S)-4-(5-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66969878
(3S)-4-(3-methyl-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66969880
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
CID 67025495
3-Methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130287
(3S,5R)-5-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320622
1-(Hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylic acid
CID 68640640
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(propan-2-ylamino)piperidine-3-carboxylic acid
CID 69011223
cis-(+/-)-5-(Tert-butoxycarbonylamino)piperidine-3-carboxylic acid
CID 71601477

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid (CID 156867578) is (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid is C=CC(=O)N[C@H]1C[C@@H](C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid?
The InChIKey is JPKROVAJFWBYRM-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-5-11(17)15-10-6-9(12(18)19)7-16(8-10)13(20)21-14(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,18,19)/t9-,10+/m1/s1.
What are the key properties of (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid?
(3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(prop-2-enoylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 156867578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).