propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate

C31H46N4O8 — CID 162092509

IUPACpropan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)c1ccc[nH]1.CC(C)OC(=O)c1cccn1C.CC(C)OC(N)=O
InChIInChI=1S/C10H13NO2.C9H13NO2.C8H11NO2.C4H9NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;1-7(2)12-9(11)8-5-4-6-10(8)3;1-6(2)11-8(10)7-4-3-5-9-7;1-3(2)7-4(5)6/h3-8H,1-2H3,(H,11,12);4-7H,1-3H3;3-6,9H,1-2H3;3H,1-2H3,(H2,5,6)
InChIKeyZDUPHIHNQWWMBM-UHFFFAOYSA-N
MW602.73 g/mol
LogP6.30
Rot. Bonds7

About propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate

propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate (PubChem CID 162092509) has the molecular formula C31H46N4O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate
PubChem CID162092509
Molecular FormulaC31H46N4O8
Molecular Weight602.73 g/mol
Exact Mass602.33
IUPAC Namepropan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate
SMILESCC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)c1ccc[nH]1.CC(C)OC(=O)c1cccn1C.CC(C)OC(N)=O
InChIInChI=1S/C10H13NO2.C9H13NO2.C8H11NO2.C4H9NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;1-7(2)12-9(11)8-5-4-6-10(8)3;1-6(2)11-8(10)7-4-3-5-9-7;1-3(2)7-4(5)6/h3-8H,1-2H3,(H,11,12);4-7H,1-3H3;3-6,9H,1-2H3;3H,1-2H3,(H2,5,6)
InChIKeyZDUPHIHNQWWMBM-UHFFFAOYSA-N
XLogP6.30
TPSA163.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate?
The IUPAC name of propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate (CID 162092509) is propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate?
The canonical SMILES for propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate is CC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)c1ccc[nH]1.CC(C)OC(=O)c1cccn1C.CC(C)OC(N)=O.
What is the InChIKey of propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate?
The InChIKey is ZDUPHIHNQWWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C9H13NO2.C8H11NO2.C4H9NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9;1-7(2)12-9(11)8-5-4-6-10(8)3;1-6(2)11-8(10)7-4-3-5-9-7;1-3(2)7-4(5)6/h3-8H,1-2H3,(H,11,12);4-7H,1-3H3;3-6,9H,1-2H3;3H,1-2H3,(H2,5,6).
What are the key properties of propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate?
propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate has a molecular weight of 602.73 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl carbamate;propan-2-yl 1-methylpyrrole-2-carboxylate;propan-2-yl N-phenylcarbamate;propan-2-yl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 162092509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).