tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate

C18H28N4O2 — CID 133472766

IUPACtert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCc1nc2c(c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)n1)CCCC2
InChIInChI=1S/C18H28N4O2/c1-12-19-15-8-6-5-7-14(15)16(20-12)22-10-9-13(11-22)21-17(23)24-18(2,3)4/h13H,5-11H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyDGPONJGJIITREA-ZDUSSCGKSA-N
MW332.45 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 133472766) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID133472766
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCc1nc2c(c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)n1)CCCC2
InChIInChI=1S/C18H28N4O2/c1-12-19-15-8-6-5-7-14(15)16(20-12)22-10-9-13(11-22)21-17(23)24-18(2,3)4/h13H,5-11H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyDGPONJGJIITREA-ZDUSSCGKSA-N
XLogP2.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
CID 133461617
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
N-[(3S)-1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]acetamide
CID 97198298
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-1-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133400808
1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylic acid
CID 102549336
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
tert-butyl N-[(3R)-1-(2-amino-9,9-dibenzyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 68925368
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate (CID 133472766) is tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate is Cc1nc2c(c(N3CC[C@H](NC(=O)OC(C)(C)C)C3)n1)CCCC2.
What is the InChIKey of tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is DGPONJGJIITREA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12-19-15-8-6-5-7-14(15)16(20-12)22-10-9-13(11-22)21-17(23)24-18(2,3)4/h13H,5-11H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 332.45 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 133472766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).