(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid

C14H24N2O5 — CID 68515536

IUPAC(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-5-8-20-11-9-16(13(18)19)7-6-10(11)15-12(17)21-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyPWOLOWMCXDJALI-MNOVXSKESA-N
MW300.36 g/mol
LogP1.83
Rot. Bonds4

About (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid

(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid (PubChem CID 68515536) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
PubChem CID68515536
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
SMILESC=CCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O5/c1-5-8-20-11-9-16(13(18)19)7-6-10(11)15-12(17)21-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+/m1/s1
InChIKeyPWOLOWMCXDJALI-MNOVXSKESA-N
XLogP1.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (3S,4R)-4-[(tert-butoxycarbonyl)amino}-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58074870
Ethyl (3S,4R)-4-amino-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58075108
tert-butyl [(3S,4R)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
CID 60200919
tert-Butyl [trans (+/-)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
CID 60201263
(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707676
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
(3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 68517247
(3R,4R)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 68522122
(3R,4S)-3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 68685576
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
CID 76687453
tert-Butyl [(3R,4S)-1-(2-hydroxyethyl)-3-methoxypiperidin-4-yl]carbamate
CID 86642276
3-(2-Methoxypropoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 89698927

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid (CID 68515536) is (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid is C=CCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
The InChIKey is PWOLOWMCXDJALI-MNOVXSKESA-N. The full InChI is InChI=1S/C14H24N2O5/c1-5-8-20-11-9-16(13(18)19)7-6-10(11)15-12(17)21-14(2,3)4/h5,10-11H,1,6-9H2,2-4H3,(H,15,17)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid?
(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68515536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).