(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid

C13H21N3O6 — CID 174813747

IUPAC(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C[C@H]1N(NC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-8-5-6-15(12(21)22-13(2,3)4)7-9(8)16(11(19)20)14-10(17)18/h9,14H,1,5-7H2,2-4H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyNSSIPJNZYMEDOA-SECBINFHSA-N
MW315.33 g/mol
LogP1.71
Rot. Bonds1

About (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid

(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid (PubChem CID 174813747) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
PubChem CID174813747
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
SMILESC=C1CCN(C(=O)OC(C)(C)C)C[C@H]1N(NC(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O6/c1-8-5-6-15(12(21)22-13(2,3)4)7-9(8)16(11(19)20)14-10(17)18/h9,14H,1,5-7H2,2-4H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyNSSIPJNZYMEDOA-SECBINFHSA-N
XLogP1.71
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 124567228
tert-butyl 4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 67336373
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-(2-methyl-3-methylidenepyrrolidin-1-yl)azetidine-1-carboxylate
CID 155344858
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
CID 88986772
CID 88986772
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
1-O-tert-butyl 3-O-methyl 5-oxoazepane-1,3-dicarboxylate
CID 83670924
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570

Frequently Asked Questions

What is the IUPAC name of (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid (CID 174813747) is (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid is C=C1CCN(C(=O)OC(C)(C)C)C[C@H]1N(NC(=O)O)C(=O)O.
What is the InChIKey of (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is NSSIPJNZYMEDOA-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-8-5-6-15(12(21)22-13(2,3)4)7-9(8)16(11(19)20)14-10(17)18/h9,14H,1,5-7H2,2-4H3,(H,17,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid?
(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 315.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 174813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).