tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate

C22H26F3N5O4 — CID 163288712

IUPACtert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc2c1
InChIInChI=1S/C22H26F3N5O4/c1-5-17(31)26-13-6-7-15-16(10-13)28-19(33-12-22(23,24)25)29-18(15)30-9-8-14(11-30)27-20(32)34-21(2,3)4/h5-7,10,14H,1,8-9,11-12H2,2-4H3,(H,26,31)(H,27,32)/t14-/m1/s1
InChIKeyPSCQVTUVRJZYQE-CQSZACIVSA-N
MW481.48 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 163288712) has the molecular formula C22H26F3N5O4 and a molecular weight of 481.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID163288712
Molecular FormulaC22H26F3N5O4
Molecular Weight481.48 g/mol
Exact Mass481.19
IUPAC Nametert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESC=CC(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc2c1
InChIInChI=1S/C22H26F3N5O4/c1-5-17(31)26-13-6-7-15-16(10-13)28-19(33-12-22(23,24)25)29-18(15)30-9-8-14(11-30)27-20(32)34-21(2,3)4/h5-7,10,14H,1,8-9,11-12H2,2-4H3,(H,26,31)(H,27,32)/t14-/m1/s1
InChIKeyPSCQVTUVRJZYQE-CQSZACIVSA-N
XLogP3.80
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 163288765
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tert-butyl N-[(3R)-1-(7-nitroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 163288750
tert-butyl N-[(3S)-1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 71503698
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tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 171108310
tert-butyl N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 22018887
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 163288712) is tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate is C=CC(=O)Nc1ccc2c(N3CC[C@@H](NC(=O)OC(C)(C)C)C3)nc(OCC(F)(F)F)nc2c1.
What is the InChIKey of tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is PSCQVTUVRJZYQE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26F3N5O4/c1-5-17(31)26-13-6-7-15-16(10-13)28-19(33-12-22(23,24)25)29-18(15)30-9-8-14(11-30)27-20(32)34-21(2,3)4/h5-7,10,14H,1,8-9,11-12H2,2-4H3,(H,26,31)(H,27,32)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 481.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[7-(prop-2-enoylamino)-2-(2,2,2-trifluoroethoxy)quinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163288712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).