tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate

C21H37N3O4 — CID 100680463

IUPACtert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]([C@H](NCCC(=O)NC2CCCC2)C2CC2)C1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(26)24-12-13-27-17(14-24)19(15-8-9-15)22-11-10-18(25)23-16-6-4-5-7-16/h15-17,19,22H,4-14H2,1-3H3,(H,23,25)/t17-,19+/m0/s1
InChIKeyQQMHCJDVDPHDKI-PKOBYXMFSA-N
MW395.54 g/mol
LogP2.44
Rot. Bonds7

About tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate (PubChem CID 100680463) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
PubChem CID100680463
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nametert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]([C@H](NCCC(=O)NC2CCCC2)C2CC2)C1
InChIInChI=1S/C21H37N3O4/c1-21(2,3)28-20(26)24-12-13-27-17(14-24)19(15-8-9-15)22-11-10-18(25)23-16-6-4-5-7-16/h15-17,19,22H,4-14H2,1-3H3,(H,23,25)/t17-,19+/m0/s1
InChIKeyQQMHCJDVDPHDKI-PKOBYXMFSA-N
XLogP2.44
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 102562045
tert-butyl (2R)-2-[(S)-[[3-(benzylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate
CID 99788154
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
tert-butyl 3-[oxan-3-yl(propylamino)methyl]pyrrolidine-1-carboxylate
CID 107138754
tert-butyl 3-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103729707
tert-butyl (2S)-2-[(R)-cyclopropyl-[(5-morpholin-4-yl-2-pyridinyl)amino]methyl]morpholine-4-carboxylate
CID 100680867
tert-butyl N-[2-[[3-(cyclopropylamino)-3-oxopropyl]amino]propyl]carbamate
CID 103390326
tert-butyl 3-[2-(1-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249105
tert-butyl 3-[[N-[3-(cyclohexylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467045
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
tert-butyl 3-(2-propan-2-ylmorpholine-4-carbonyl)pyrrolidine-1-carboxylate
CID 75448497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate (CID 100680463) is tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H]([C@H](NCCC(=O)NC2CCCC2)C2CC2)C1.
What is the InChIKey of tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
The InChIKey is QQMHCJDVDPHDKI-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-21(2,3)28-20(26)24-12-13-27-17(14-24)19(15-8-9-15)22-11-10-18(25)23-16-6-4-5-7-16/h15-17,19,22H,4-14H2,1-3H3,(H,23,25)/t17-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-[[3-(cyclopentylamino)-3-oxopropyl]amino]-cyclopropylmethyl]morpholine-4-carboxylate is sourced from PubChem (CID 100680463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).