tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate

C20H24N2O5 — CID 51116269

IUPACtert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)21-14-8-10-22(11-9-14)17(23)15-12-13-6-4-5-7-16(13)26-18(15)24/h4-7,12,14H,8-11H2,1-3H3,(H,21,25)
InChIKeyDPZJTLJTGDUMQX-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate (PubChem CID 51116269) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
PubChem CID51116269
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)21-14-8-10-22(11-9-14)17(23)15-12-13-6-4-5-7-16(13)26-18(15)24/h4-7,12,14H,8-11H2,1-3H3,(H,21,25)
InChIKeyDPZJTLJTGDUMQX-UHFFFAOYSA-N
XLogP2.92
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
tert-butyl 2-tert-butyl-4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 164580364
tert-butyl N-[1-(4-methoxy-1-benzofuran-3-carbonyl)piperidin-4-yl]carbamate
CID 70197899
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
1,6-dimethyl-4-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]oxypyridin-2-one
CID 86265656
3-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]chromen-2-one
CID 90591754
3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
tert-butyl N-[1-(6-amino-2-methylpyridine-3-carbonyl)piperidin-4-yl]carbamate
CID 155282262
3-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)chromen-2-one;hydrochloride
CID 119999362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate (CID 51116269) is tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate?
The InChIKey is DPZJTLJTGDUMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)27-19(25)21-14-8-10-22(11-9-14)17(23)15-12-13-6-4-5-7-16(13)26-18(15)24/h4-7,12,14H,8-11H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate has a molecular weight of 372.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 51116269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).