tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate

C17H21N5O4 — CID 163288750

IUPACtert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ncnc3cc([N+](=O)[O-])ccc23)C1
InChIInChI=1S/C17H21N5O4/c1-17(2,3)26-16(23)20-11-6-7-21(9-11)15-13-5-4-12(22(24)25)8-14(13)18-10-19-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyWCHAFQPWYVBZIE-LLVKDONJSA-N
MW359.39 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 163288750) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID163288750
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Nametert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2ncnc3cc([N+](=O)[O-])ccc23)C1
InChIInChI=1S/C17H21N5O4/c1-17(2,3)26-16(23)20-11-6-7-21(9-11)15-13-5-4-12(22(24)25)8-14(13)18-10-19-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyWCHAFQPWYVBZIE-LLVKDONJSA-N
XLogP2.64
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(5-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632088
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
CID 133328196
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
CID 45049598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate (CID 163288750) is tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2ncnc3cc([N+](=O)[O-])ccc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is WCHAFQPWYVBZIE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-17(2,3)26-16(23)20-11-6-7-21(9-11)15-13-5-4-12(22(24)25)8-14(13)18-10-19-15/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,20,23)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 359.39 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163288750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).